GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495614
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: -1930.76971243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 1.1036 -2.8840 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2022 -149.1004 -193.1870 -5.9568 2.6864 -4.3216

JOB |

Energies

Energy Value Units
SCF Done: -1930.76971243 Eh
Zero-point correction 0.554511 Eh
Thermal correction to Energy 0.606385 Eh
Thermal correction to Enthalpy 0.607330 Eh
Thermal correction to Gibbs Free Energy 0.470831 Eh
Sum of electronic and zero-point Energies -1930.215201 Eh
Sum of electronic and thermal Energies -1930.163327 Eh
Sum of electronic and thermal Enthalpies -1930.162383 Eh
Sum of electronic and thermal Free Energies -1930.298882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 1.1036 -2.8840 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2023 -149.1005 -193.1870 -5.9568 2.6864 -4.3216

JOB |

Energies

Energy Value Units
SCF Done: -1930.76971243 Eh

Energy Value Units
HF -1930.7697124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 1.1036 -2.8840 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2023 -149.1005 -193.1870 -5.9568 2.6864 -4.3216

JOB |

Energies

Energy Value Units
SCF Done: -1930.76971243 Eh

Energy Value Units
HF -1930.7697124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2561 1.1036 -2.8840 5.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2023 -149.1005 -193.1870 -5.9568 2.6864 -4.3216

JOB |

Energies

Energy Value Units
SCF Done: -1930.85266516 Eh

Energy Value Units
HF -1930.8526652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9444 1.0747 -2.4544 4.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1677 -147.3836 -189.8674 -5.8208 2.8328 -4.1245

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