/bis_PAm2 bis_PAm2_C2_1

GENERAL INFO

Title:	/bis_PAm2 bis_PAm2_C2_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/451955
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	H8N4P2
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RB3LYP
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-893.449790070	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.4841	2.4841

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.3851	-38.2959	-47.6775	3.7926	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-893.449790070	Eh
Zero-point correction	0.127875	Eh
Thermal correction to Energy	0.136287	Eh
Thermal correction to Enthalpy	0.137231	Eh
Thermal correction to Gibbs Free Energy	0.095952	Eh
Sum of electronic and zero-point Energies	-893.321916	Eh
Sum of electronic and thermal Energies	-893.313503	Eh
Sum of electronic and thermal Enthalpies	-893.312559	Eh
Sum of electronic and thermal Free Energies	-893.353838	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.4841	2.4841

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.3851	-38.2959	-47.6775	3.7926	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-899.246776823	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.8974	2.8974

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-48.0802	-45.5139	-51.6353	-0.5482	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-899.246776823	Eh
Zero-point correction	0.116625	Eh
Thermal correction to Energy	0.125531	Eh
Thermal correction to Enthalpy	0.126475	Eh
Thermal correction to Gibbs Free Energy	0.084538	Eh
Sum of electronic and zero-point Energies	-899.130152	Eh
Sum of electronic and thermal Energies	-899.121246	Eh
Sum of electronic and thermal Enthalpies	-899.120302	Eh
Sum of electronic and thermal Free Energies	-899.162239	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	2.8974	2.8974

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-48.0802	-45.5139	-51.6353	-0.5482	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-903.912656145	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	4.0792	4.0792

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.0432	-40.2024	-52.5025	-0.6624	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-903.912656145	Eh
Zero-point correction	0.118054	Eh
Thermal correction to Energy	0.126738	Eh
Thermal correction to Enthalpy	0.127683	Eh
Thermal correction to Gibbs Free Energy	0.086224	Eh
Sum of electronic and zero-point Energies	-903.794602	Eh
Sum of electronic and thermal Energies	-903.785918	Eh
Sum of electronic and thermal Enthalpies	-903.784974	Eh
Sum of electronic and thermal Free Energies	-903.826432	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	4.0792	4.0792

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.0432	-40.2024	-52.5025	-0.6624	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-903.928310279	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	3.8299	3.8299

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.9043	-41.9350	-53.8748	-0.4749	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.117545	Eh
Thermal correction to Energy	0.126395	Eh
Thermal correction to Enthalpy	0.127339	Eh
Thermal correction to Gibbs Free Energy	0.085540	Eh
Sum of electronic and zero-point Energies	-903.810765	Eh
Sum of electronic and thermal Energies	-903.801916	Eh
Sum of electronic and thermal Enthalpies	-903.800971	Eh
Sum of electronic and thermal Free Energies	-903.842770	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	3.8299	3.8299

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.9043	-41.9350	-53.8748	-0.4749	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-906.544929782	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	4.2462	4.2462

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.2960	-40.8623	-51.8707	-0.2553	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-906.544929782	Eh
Zero-point correction	0.109285	Eh
Thermal correction to Energy	0.118514	Eh
Thermal correction to Enthalpy	0.119458	Eh
Thermal correction to Gibbs Free Energy	0.076903	Eh
Sum of electronic and zero-point Energies	-906.435645	Eh
Sum of electronic and thermal Energies	-906.426416	Eh
Sum of electronic and thermal Enthalpies	-906.425471	Eh
Sum of electronic and thermal Free Energies	-906.468027	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	4.2462	4.2462

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.2960	-40.8623	-51.8707	-0.2553	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-906.569723902	Eh

Energy	Value	Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	3.6908	3.6908

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.7865	-43.2714	-54.0203	0.1460	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.108934	Eh
Thermal correction to Energy	0.118300	Eh
Thermal correction to Enthalpy	0.119244	Eh
Thermal correction to Gibbs Free Energy	0.076458	Eh
Sum of electronic and zero-point Energies	-906.460790	Eh
Sum of electronic and thermal Energies	-906.451424	Eh
Sum of electronic and thermal Enthalpies	-906.450480	Eh
Sum of electronic and thermal Free Energies	-906.493266	Eh

Energy	Value	Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0000	0.0000	3.6908	3.6908

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-52.7865	-43.2714	-54.0203	0.1460	0.0000	0.0000

Report data

Creative Commons License

This HTML file

Creative Commons License