/9H2O/9Agua-BF3/acidity/water CONF23

GENERAL INFO

Title:	/9H2O/9Agua-BF3/acidity/water CONF23
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497801
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:	-1012.59480149	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7595	2.7592	-5.7708	6.9663

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.9913	-112.6358	-95.9050	-7.7047	-7.9861	-2.5484

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59480149	Eh
Zero-point correction	0.224240	Eh
Thermal correction to Energy	0.250444	Eh
Thermal correction to Enthalpy	0.251388	Eh
Thermal correction to Gibbs Free Energy	0.168296	Eh
Sum of electronic and zero-point Energies	-1012.370561	Eh
Sum of electronic and thermal Energies	-1012.344357	Eh
Sum of electronic and thermal Enthalpies	-1012.343413	Eh
Sum of electronic and thermal Free Energies	-1012.426505	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7595	2.7592	-5.7708	6.9663

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.9913	-112.6358	-95.9050	-7.7047	-7.9861	-2.5484

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59480149	Eh

Energy	Value	Units
HF	-1012.5948015	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7595	2.7592	-5.7708	6.9663

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.9913	-112.6358	-95.9050	-7.7047	-7.9861	-2.5484

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.59480149	Eh

Energy	Value	Units
HF	-1012.5948015	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7595	2.7592	-5.7708	6.9663

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-144.9913	-112.6358	-95.9050	-7.7047	-7.9861	-2.5484

JOB |

Energies

Energy	Value	Units
SCF Done:	-1012.64093541	Eh

Energy	Value	Units
HF	-1012.6409354	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
2.7326	2.4453	-5.5060	6.6153

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-141.6671	-111.1770	-94.8539	-7.4122	-7.5623	-2.6373

Report data

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