/9H2O/9Agua-BF3/acidity/water CONF86

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF86
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497854
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:	-1012.59480577	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.5537	0.9701	-2.8931	6.3368

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.2565	-107.0015	-106.3080	12.9797	6.3377	-3.0310

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59480577	Eh
Zero-point correction	0.224497	Eh
Thermal correction to Energy	0.250607	Eh
Thermal correction to Enthalpy	0.251551	Eh
Thermal correction to Gibbs Free Energy	0.168583	Eh
Sum of electronic and zero-point Energies	-1012.370308	Eh
Sum of electronic and thermal Energies	-1012.344199	Eh
Sum of electronic and thermal Enthalpies	-1012.343255	Eh
Sum of electronic and thermal Free Energies	-1012.426222	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.5537	0.9701	-2.8931	6.3368

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.2565	-107.0015	-106.3080	12.9797	6.3377	-3.0310

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59480577	Eh

Energy	Value	Units
HF	-1012.5948058	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.5537	0.9701	-2.8931	6.3368

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.2565	-107.0015	-106.3080	12.9797	6.3377	-3.0310

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59480577	Eh

Energy	Value	Units
HF	-1012.5948058	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.5537	0.9701	-2.8931	6.3368

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-129.2565	-107.0015	-106.3080	12.9797	6.3377	-3.0310

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64095411	Eh

Energy	Value	Units
HF	-1012.6409541	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-5.3580	0.7434	-2.7852	6.0843

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-126.6791	-105.7983	-104.8098	12.3260	6.1674	-3.0944

Report data

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