/9H2O/9Agua-BF3/acidity/water CONF42

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF42
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497828
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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:

-1 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:	-1012.59528423	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.4758	-3.2891	0.3180	5.5635

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.6503	-128.6477	-98.9272	-1.2613	1.0105	-4.0236

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59528423	Eh
Zero-point correction	0.224659	Eh
Thermal correction to Energy	0.250710	Eh
Thermal correction to Enthalpy	0.251655	Eh
Thermal correction to Gibbs Free Energy	0.169772	Eh
Sum of electronic and zero-point Energies	-1012.370625	Eh
Sum of electronic and thermal Energies	-1012.344574	Eh
Sum of electronic and thermal Enthalpies	-1012.343630	Eh
Sum of electronic and thermal Free Energies	-1012.425512	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.4758	-3.2891	0.3180	5.5635

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.6503	-128.6477	-98.9272	-1.2613	1.0105	-4.0236

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59528423	Eh

Energy	Value	Units
HF	-1012.5952842	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.4758	-3.2891	0.3180	5.5635

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.6503	-128.6477	-98.9272	-1.2613	1.0105	-4.0236

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59528423	Eh

Energy	Value	Units
HF	-1012.5952842	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.4758	-3.2891	0.3180	5.5635

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.6503	-128.6477	-98.9272	-1.2613	1.0105	-4.0236

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64205783	Eh

Energy	Value	Units
HF	-1012.6420578	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.2131	-2.9609	0.3454	5.1610

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-125.3922	-126.5680	-97.5936	-1.0084	1.0176	-3.9138

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