GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495612
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
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: -1930.76729180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 -1.0409 -1.0298 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9879 -143.0977 -194.5427 8.9498 -1.8778 -2.9542

JOB |

Energies

Energy Value Units
SCF Done: -1930.76729180 Eh
Zero-point correction 0.555359 Eh
Thermal correction to Energy 0.606897 Eh
Thermal correction to Enthalpy 0.607842 Eh
Thermal correction to Gibbs Free Energy 0.471857 Eh
Sum of electronic and zero-point Energies -1930.211933 Eh
Sum of electronic and thermal Energies -1930.160394 Eh
Sum of electronic and thermal Enthalpies -1930.159450 Eh
Sum of electronic and thermal Free Energies -1930.295435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 -1.0409 -1.0298 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9879 -143.0977 -194.5427 8.9499 -1.8778 -2.9543

JOB |

Energies

Energy Value Units
SCF Done: -1930.76729180 Eh

Energy Value Units
HF -1930.7672918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 -1.0409 -1.0298 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9879 -143.0977 -194.5427 8.9498 -1.8778 -2.9542

JOB |

Energies

Energy Value Units
SCF Done: -1930.76729180 Eh

Energy Value Units
HF -1930.7672918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1122 -1.0409 -1.0298 1.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9879 -143.0977 -194.5427 8.9498 -1.8778 -2.9542

JOB |

Energies

Energy Value Units
SCF Done: -1930.85284943 Eh

Energy Value Units
HF -1930.8528494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0496 -0.9765 -0.6377 1.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7793 -141.6192 -190.9846 8.4220 -1.6759 -2.7868

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