/9H2O/9Agua-BF3/acidity/water CONF30

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF30
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497811
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:	-1012.59552907	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.4279	2.7107	-1.3086	6.2067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.6339	-112.7292	-93.7358	-0.7068	18.6754	-3.7955

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59552907	Eh
Zero-point correction	0.223368	Eh
Thermal correction to Energy	0.249793	Eh
Thermal correction to Enthalpy	0.250738	Eh
Thermal correction to Gibbs Free Energy	0.166219	Eh
Sum of electronic and zero-point Energies	-1012.372161	Eh
Sum of electronic and thermal Energies	-1012.345736	Eh
Sum of electronic and thermal Enthalpies	-1012.344791	Eh
Sum of electronic and thermal Free Energies	-1012.429310	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.4279	2.7107	-1.3086	6.2067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.6339	-112.7292	-93.7358	-0.7068	18.6754	-3.7955

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59552907	Eh

Energy	Value	Units
HF	-1012.5955291	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.4279	2.7107	-1.3086	6.2067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.6339	-112.7292	-93.7358	-0.7068	18.6754	-3.7955

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59552907	Eh

Energy	Value	Units
HF	-1012.5955291	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.4279	2.7107	-1.3086	6.2067

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.6339	-112.7292	-93.7358	-0.7068	18.6754	-3.7955

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64149387	Eh

Energy	Value	Units
HF	-1012.6414939	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.2033	2.7916	-1.1928	6.0242

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-127.0203	-111.3235	-92.8067	-0.7594	17.7285	-3.8063

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