GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF68
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495680
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H42BF3O21
Calculation type: Geometry optimization Minimum
Method(s): wB97XD td - Grimme-D2
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: -1930.09585468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.9623 -0.0516 0.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9597 -150.5418 -167.0391 -14.9049 8.7974 -16.5257

JOB |

Energies

Energy Value Units
SCF Done: -1930.09585468 Eh
Zero-point correction 0.563531 Eh
Thermal correction to Energy 0.614876 Eh
Thermal correction to Enthalpy 0.615820 Eh
Thermal correction to Gibbs Free Energy 0.478705 Eh
Sum of electronic and zero-point Energies -1929.532324 Eh
Sum of electronic and thermal Energies -1929.480978 Eh
Sum of electronic and thermal Enthalpies -1929.480034 Eh
Sum of electronic and thermal Free Energies -1929.617149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.9623 -0.0516 0.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9597 -150.5418 -167.0390 -14.9049 8.7974 -16.5257

JOB |

Energies

Energy Value Units
SCF Done: -1930.09585468 Eh

Energy Value Units
HF -1930.0958547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.9623 -0.0516 0.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9597 -150.5418 -167.0391 -14.9049 8.7974 -16.5257

JOB |

Energies

Energy Value Units
SCF Done: -1930.09585468 Eh

Energy Value Units
HF -1930.0958547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0929 -0.9623 -0.0516 0.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9597 -150.5418 -167.0391 -14.9049 8.7974 -16.5257

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1930.17923138 Eh

Energy Value Units
HF -1930.1792314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3907 -0.6504 0.2314 0.7932

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4814 -149.4539 -164.8193 -14.1322 8.4795 -16.2228

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