GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF45
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497733
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

JOB |

Energies

Energy Value Units
SCF Done: -1012.99450626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 1.0684 -1.6605 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275

JOB |

Energies

Energy Value Units
SCF Done: -1012.99450626 Eh
Zero-point correction 0.243157 Eh
Thermal correction to Energy 0.267219 Eh
Thermal correction to Enthalpy 0.268163 Eh
Thermal correction to Gibbs Free Energy 0.190464 Eh
Sum of electronic and zero-point Energies -1012.751350 Eh
Sum of electronic and thermal Energies -1012.727287 Eh
Sum of electronic and thermal Enthalpies -1012.726343 Eh
Sum of electronic and thermal Free Energies -1012.804042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 1.0684 -1.6605 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275

JOB |

Energies

Energy Value Units
SCF Done: -1012.99450626 Eh

Energy Value Units
HF -1012.9945063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 1.0684 -1.6605 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275

JOB |

Energies

Energy Value Units
SCF Done: -1012.99450626 Eh

Energy Value Units
HF -1012.9945063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3423 1.0684 -1.6605 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1517 -96.3690 -67.9161 5.1470 -8.1103 -4.0275

JOB |

Energies

Energy Value Units
SCF Done: -1013.04431570 Eh

Energy Value Units
HF -1013.0443157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3590 1.3562 -1.5536 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1725 -94.6823 -67.6632 5.1860 -7.7417 -3.6595

Report data Creative Commons License
This HTML file Creative Commons License