/9H2O/9Agua-BF3/acidity/water CONF21

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497799
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:	-1012.59742882	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2867	0.6940	-2.2079	5.7711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.5982	-117.6121	-93.0761	-9.8744	5.9061	-13.0007

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59742882	Eh
Zero-point correction	0.224319	Eh
Thermal correction to Energy	0.250040	Eh
Thermal correction to Enthalpy	0.250984	Eh
Thermal correction to Gibbs Free Energy	0.168912	Eh
Sum of electronic and zero-point Energies	-1012.373110	Eh
Sum of electronic and thermal Energies	-1012.347389	Eh
Sum of electronic and thermal Enthalpies	-1012.346445	Eh
Sum of electronic and thermal Free Energies	-1012.428517	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2867	0.6940	-2.2079	5.7711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.5982	-117.6121	-93.0761	-9.8744	5.9061	-13.0007

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59742882	Eh

Energy	Value	Units
HF	-1012.5974288	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2867	0.6940	-2.2079	5.7711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.5982	-117.6121	-93.0761	-9.8744	5.9061	-13.0007

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59742882	Eh

Energy	Value	Units
HF	-1012.5974288	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2867	0.6940	-2.2079	5.7711

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-124.5982	-117.6121	-93.0761	-9.8744	5.9061	-13.0007

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64300880	Eh

Energy	Value	Units
HF	-1012.6430088	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3494	0.7967	-2.0726	5.7919

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-122.8281	-115.8365	-92.2195	-9.0833	5.9121	-12.4074

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