GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497616
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: -1012.99492192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 1.8091 1.2883 2.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854

JOB |

Energies

Energy Value Units
SCF Done: -1012.99492192 Eh
Zero-point correction 0.242887 Eh
Thermal correction to Energy 0.266772 Eh
Thermal correction to Enthalpy 0.267716 Eh
Thermal correction to Gibbs Free Energy 0.190723 Eh
Sum of electronic and zero-point Energies -1012.752035 Eh
Sum of electronic and thermal Energies -1012.728150 Eh
Sum of electronic and thermal Enthalpies -1012.727206 Eh
Sum of electronic and thermal Free Energies -1012.804199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 1.8091 1.2883 2.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854

JOB |

Energies

Energy Value Units
SCF Done: -1012.99492192 Eh

Energy Value Units
HF -1012.9949219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 1.8091 1.2883 2.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854

JOB |

Energies

Energy Value Units
SCF Done: -1012.99492192 Eh

Energy Value Units
HF -1012.9949219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0850 1.8091 1.2883 2.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1532 -63.7892 -92.4791 -1.0969 -15.3515 -1.4854

JOB |

Energies

Energy Value Units
SCF Done: -1013.04473226 Eh

Energy Value Units
HF -1013.0447323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4469 1.7283 1.3366 2.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0920 -63.5723 -91.1578 -1.4175 -14.7439 -1.5205

Report data Creative Commons License
This HTML file Creative Commons License