GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495678
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: -1930.76729166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -1.0408 -1.0250 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9941 -143.0952 -194.5367 8.9439 -1.8982 -2.9862

JOB |

Energies

Energy Value Units
SCF Done: -1930.76729166 Eh
Zero-point correction 0.555352 Eh
Thermal correction to Energy 0.606895 Eh
Thermal correction to Enthalpy 0.607839 Eh
Thermal correction to Gibbs Free Energy 0.471838 Eh
Sum of electronic and zero-point Energies -1930.211940 Eh
Sum of electronic and thermal Energies -1930.160397 Eh
Sum of electronic and thermal Enthalpies -1930.159453 Eh
Sum of electronic and thermal Free Energies -1930.295453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -1.0408 -1.0250 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9941 -143.0952 -194.5367 8.9439 -1.8982 -2.9862

JOB |

Energies

Energy Value Units
SCF Done: -1930.76729166 Eh

Energy Value Units
HF -1930.7672917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -1.0408 -1.0250 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9941 -143.0952 -194.5367 8.9439 -1.8982 -2.9862

JOB |

Energies

Energy Value Units
SCF Done: -1930.76729166 Eh

Energy Value Units
HF -1930.7672917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 -1.0408 -1.0250 1.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9941 -143.0952 -194.5367 8.9439 -1.8982 -2.9862

JOB |

Energies

Energy Value Units
SCF Done: -1930.85284884 Eh

Energy Value Units
HF -1930.8528488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0476 -0.9761 -0.6331 1.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7859 -141.6170 -190.9787 8.4166 -1.6951 -2.8175

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