/9H2O/9Agua-BF3/acidity/water CONF36

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF36
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497822
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:	-1012.59257192	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4640	3.9159	1.3882	4.8304

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-142.5505	-103.5920	-104.6502	3.1110	6.4127	7.7096

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59257192	Eh
Zero-point correction	0.224147	Eh
Thermal correction to Energy	0.250672	Eh
Thermal correction to Enthalpy	0.251616	Eh
Thermal correction to Gibbs Free Energy	0.167838	Eh
Sum of electronic and zero-point Energies	-1012.368425	Eh
Sum of electronic and thermal Energies	-1012.341900	Eh
Sum of electronic and thermal Enthalpies	-1012.340956	Eh
Sum of electronic and thermal Free Energies	-1012.424734	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4640	3.9159	1.3882	4.8304

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-142.5504	-103.5920	-104.6502	3.1110	6.4127	7.7096

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59257192	Eh

Energy	Value	Units
HF	-1012.5925719	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4640	3.9159	1.3882	4.8304

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-142.5505	-103.5920	-104.6502	3.1110	6.4127	7.7096

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59257192	Eh

Energy	Value	Units
HF	-1012.5925719	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.4640	3.9159	1.3882	4.8304

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-142.5505	-103.5920	-104.6502	3.1110	6.4127	7.7096

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.63877518	Eh

Energy	Value	Units
HF	-1012.6387752	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.3756	3.9657	1.3838	4.8255

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-139.4063	-102.3539	-103.4090	2.9161	6.1548	7.3959

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