GENERAL INFO

Title: /21H2O/21-agua-BF3/Neutral/water CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495630
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1930.84934371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3090 -0.0672 -1.9750 6.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1794 -217.4537 -195.4258 23.9150 12.1123 21.2166

JOB |

Energies

Energy Value Units
SCF Done: -1930.84934371 Eh
Zero-point correction 0.536322 Eh
Thermal correction to Energy 0.591086 Eh
Thermal correction to Enthalpy 0.592031 Eh
Thermal correction to Gibbs Free Energy 0.448208 Eh
Sum of electronic and zero-point Energies -1930.313021 Eh
Sum of electronic and thermal Energies -1930.258257 Eh
Sum of electronic and thermal Enthalpies -1930.257313 Eh
Sum of electronic and thermal Free Energies -1930.401136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3090 -0.0672 -1.9750 6.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1795 -217.4537 -195.4258 23.9150 12.1123 21.2166

JOB |

Energies

Energy Value Units
SCF Done: -1930.84934371 Eh

Energy Value Units
HF -1930.8493437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3090 -0.0672 -1.9750 6.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1794 -217.4537 -195.4258 23.9150 12.1123 21.2166

JOB |

Energies

Energy Value Units
SCF Done: -1930.84934371 Eh

Energy Value Units
HF -1930.8493437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3090 -0.0672 -1.9750 6.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1794 -217.4537 -195.4258 23.9150 12.1123 21.2166

JOB |

Energies

Energy Value Units
SCF Done: -1930.92671153 Eh

Energy Value Units
HF -1930.9267115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9508 -0.1317 -1.5494 6.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0550 -213.2191 -192.4522 23.1214 11.1650 20.6808

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