GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497759
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: -1012.99494526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 -1.2227 -1.4655 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1012.99494526 Eh
Zero-point correction 0.242416 Eh
Thermal correction to Energy 0.266914 Eh
Thermal correction to Enthalpy 0.267858 Eh
Thermal correction to Gibbs Free Energy 0.189709 Eh
Sum of electronic and zero-point Energies -1012.752529 Eh
Sum of electronic and thermal Energies -1012.728032 Eh
Sum of electronic and thermal Enthalpies -1012.727087 Eh
Sum of electronic and thermal Free Energies -1012.805236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 -1.2227 -1.4655 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1012.99494526 Eh

Energy Value Units
HF -1012.9949453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 -1.2227 -1.4655 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1012.99494526 Eh

Energy Value Units
HF -1012.9949453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 -1.2227 -1.4655 2.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1793 -74.9313 -64.5561 6.6536 1.7355 -4.7575

JOB |

Energies

Energy Value Units
SCF Done: -1013.04523983 Eh

Energy Value Units
HF -1013.0452398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4633 -0.9381 -1.3322 1.6939

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6739 -74.2107 -64.6133 6.3058 1.7130 -4.5843

Report data Creative Commons License
This HTML file Creative Commons License