/9H2O/9Agua-BF3/acidity/water CONF11

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497777
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:	-1012.59453811	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0348	5.9425	-3.7135	7.0834

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.8882	-118.3117	-93.5254	-0.2382	0.5195	3.3932

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59453811	Eh
Zero-point correction	0.223747	Eh
Thermal correction to Energy	0.250126	Eh
Thermal correction to Enthalpy	0.251070	Eh
Thermal correction to Gibbs Free Energy	0.167449	Eh
Sum of electronic and zero-point Energies	-1012.370791	Eh
Sum of electronic and thermal Energies	-1012.344412	Eh
Sum of electronic and thermal Enthalpies	-1012.343468	Eh
Sum of electronic and thermal Free Energies	-1012.427089	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0348	5.9425	-3.7135	7.0834

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.8882	-118.3117	-93.5254	-0.2382	0.5195	3.3932

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59453811	Eh

Energy	Value	Units
HF	-1012.5945381	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0348	5.9425	-3.7135	7.0834

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.8882	-118.3117	-93.5254	-0.2382	0.5195	3.3932

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59453811	Eh

Energy	Value	Units
HF	-1012.5945381	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.0348	5.9425	-3.7135	7.0834

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-133.8882	-118.3117	-93.5254	-0.2382	0.5195	3.3932

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64079245	Eh

Energy	Value	Units
HF	-1012.6407925	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9381	5.4635	-3.5666	6.5917

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-131.1381	-116.5588	-92.5891	-0.0813	0.4211	3.2858

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