/GeomOpt_OLYP_SP_B3LYP ethylene_PR2

GENERAL INFO

Title:	/GeomOpt_OLYP_SP_B3LYP ethylene_PR2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/312004
Program:	Gaussian 16 ES64L-G16RevC.01
Author:	Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula:	C2H4
Calculation type:	Geometry optimization Minimum
Method(s):	RHF ROLYP RB3LYP
Temperature	298.150 298.150 K
Pressure	1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	D2H	NOp	8

JOB |

Energies

Energy	Value	Units
SCF Done:	-77.0702009341	Eh

Energy	Value	Units
HF	-77.0702009	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	-0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-13.4985	-11.8329	-11.8991	0.0000	-0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-77.6083312916	Eh

Energy	Value	Units
HF	-77.6083313	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	-0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-13.5077	-11.5725	-11.6019	0.0000	-0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-78.5436893131	Eh

Energy	Value	Units
HF	-78.5436893	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-15.6202	-11.8317	-11.7177	0.0000	0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-78.5436893131	Eh
Zero-point correction	0.050562	Eh
Thermal correction to Energy	0.053613	Eh
Thermal correction to Enthalpy	0.054557	Eh
Thermal correction to Gibbs Free Energy	0.029654	Eh
Sum of electronic and zero-point Energies	-78.493128	Eh
Sum of electronic and thermal Energies	-78.490077	Eh
Sum of electronic and thermal Enthalpies	-78.489133	Eh
Sum of electronic and thermal Free Energies	-78.514036	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	-0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-15.6202	-11.8317	-11.7177	0.0000	0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-78.5483411134	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	-0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-15.6062	-11.8127	-11.6800	0.0000	0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-78.5436893131	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-15.6202	-11.8317	-11.7177	0.0000	0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-78.5436893131	Eh
Zero-point correction	0.050562	Eh
Thermal correction to Energy	0.053613	Eh
Thermal correction to Enthalpy	0.054557	Eh
Thermal correction to Gibbs Free Energy	0.029654	Eh
Sum of electronic and zero-point Energies	-78.493128	Eh
Sum of electronic and thermal Energies	-78.490077	Eh
Sum of electronic and thermal Enthalpies	-78.489133	Eh
Sum of electronic and thermal Free Energies	-78.514036	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	-0.0000	-0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-15.6202	-11.8317	-11.7177	0.0000	0.0000	-0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-78.6062639228	Eh

Energy	Value	Units
HF	-78.6062639	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.0000	-0.0000	0.0000	0.0000

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-15.9209	-12.5675	-12.4576	0.0000	0.0000	-0.0000

Report data

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