/9H2O/9Agua-BF3/acidity/water CONF53

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF53
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497838
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:	-1012.59425759	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7150	6.8276	-1.8086	7.0992

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.9197	-119.3479	-105.1861	-1.2114	-3.6891	4.2764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59425759	Eh
Zero-point correction	0.223930	Eh
Thermal correction to Energy	0.250301	Eh
Thermal correction to Enthalpy	0.251245	Eh
Thermal correction to Gibbs Free Energy	0.167336	Eh
Sum of electronic and zero-point Energies	-1012.370327	Eh
Sum of electronic and thermal Energies	-1012.343957	Eh
Sum of electronic and thermal Enthalpies	-1012.343013	Eh
Sum of electronic and thermal Free Energies	-1012.426921	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7150	6.8276	-1.8086	7.0992

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.9197	-119.3479	-105.1861	-1.2114	-3.6891	4.2764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59425759	Eh

Energy	Value	Units
HF	-1012.5942576	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7150	6.8276	-1.8086	7.0992

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.9197	-119.3479	-105.1861	-1.2114	-3.6891	4.2764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59425759	Eh

Energy	Value	Units
HF	-1012.5942576	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.7150	6.8276	-1.8086	7.0992

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-120.9197	-119.3479	-105.1861	-1.2114	-3.6891	4.2764

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64046465	Eh

Energy	Value	Units
HF	-1012.6404647	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.6828	6.3718	-1.8254	6.6632

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-118.6607	-117.7381	-103.6335	-1.2619	-3.6563	4.0453

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