/9H2O/7H2O-OH-H3O-BF3/water CONF307

GENERAL INFO

Title:	/9H2O/7H2O-OH-H3O-BF3/water CONF307
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497619
Program:	Gaussian 16 EM64L-G16RevC.01
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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:

0 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:	-1013.04214560	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.8547	-1.0540	-2.2943	4.6080

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-89.5961	-105.2954	-70.8529	-6.3857	-13.6232	-3.0828

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04214560	Eh
Zero-point correction	0.235249	Eh
Thermal correction to Energy	0.261077	Eh
Thermal correction to Enthalpy	0.262021	Eh
Thermal correction to Gibbs Free Energy	0.179899	Eh
Sum of electronic and zero-point Energies	-1012.806896	Eh
Sum of electronic and thermal Energies	-1012.781068	Eh
Sum of electronic and thermal Enthalpies	-1012.780124	Eh
Sum of electronic and thermal Free Energies	-1012.862246	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.8547	-1.0541	-2.2943	4.6080

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-89.5961	-105.2954	-70.8529	-6.3858	-13.6232	-3.0828

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04214560	Eh

Energy	Value	Units
HF	-1013.0421456	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.8547	-1.0540	-2.2943	4.6080

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-89.5961	-105.2954	-70.8529	-6.3857	-13.6232	-3.0828

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.04214560	Eh

Energy	Value	Units
HF	-1013.0421456	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
3.8547	-1.0540	-2.2943	4.6080

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-89.5961	-105.2954	-70.8529	-6.3857	-13.6232	-3.0828

JOB |

Energies

Energy	Value	Units
SCF Done:	-1013.08795232	Eh

Energy	Value	Units
HF	-1013.0879523	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
4.0311	-1.3304	-2.2131	4.7872

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-88.4018	-103.1312	-70.3113	-6.0655	-13.0214	-3.0523

Report data

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