/9H2O/7H2O-OH-H3O-BF3/water CONF220

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF220
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497617
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
Calculation type:	Geometry optimization Minimum
Method(s):	B3LYP - Grimme-D3(BJ)
Temperature	298.150 K
Pressure	1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

Polarizable Continuum Model (PCM)


Model:	PCM
Atomic radii	SMD-Coulomb.
Solvent	Water
	Eps= 78.355300
	Eps(inf)= 1.777849

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04293142	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7922	-3.5956	-1.8144	4.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-71.1235	-88.5150	-91.1163	10.1655	9.8832	5.3364

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04293142	Eh
Zero-point correction	0.235631	Eh
Thermal correction to Energy	0.261214	Eh
Thermal correction to Enthalpy	0.262158	Eh
Thermal correction to Gibbs Free Energy	0.180628	Eh
Sum of electronic and zero-point Energies	-1012.807300	Eh
Sum of electronic and thermal Energies	-1012.781717	Eh
Sum of electronic and thermal Enthalpies	-1012.780773	Eh
Sum of electronic and thermal Free Energies	-1012.862303	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7922	-3.5956	-1.8144	4.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-71.1235	-88.5150	-91.1163	10.1655	9.8832	5.3364

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04293142	Eh

Energy	Value	Units
HF	-1013.0429314	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7922	-3.5956	-1.8144	4.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-71.1235	-88.5150	-91.1163	10.1655	9.8832	5.3364

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04293142	Eh

Energy	Value	Units
HF	-1013.0429314	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.7922	-3.5956	-1.8144	4.4082

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-71.1235	-88.5150	-91.1163	10.1655	9.8832	5.3364

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08862750	Eh

Energy	Value	Units
HF	-1013.0886275	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.8673	-3.8743	-1.7080	4.6275

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-70.0843	-87.4363	-89.8910	9.7923	9.4951	5.2724

Report data

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