GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496632
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H29BF3O15
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1471.39326477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 -2.5959 -1.2976 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6805 -160.3069 -165.9579 -14.7883 6.5642 -1.3758

JOB |

Energies

Energy Value Units
SCF Done: -1471.39326477 Eh
Zero-point correction 0.388845 Eh
Thermal correction to Energy 0.426996 Eh
Thermal correction to Enthalpy 0.427940 Eh
Thermal correction to Gibbs Free Energy 0.320807 Eh
Sum of electronic and zero-point Energies -1471.004420 Eh
Sum of electronic and thermal Energies -1470.966269 Eh
Sum of electronic and thermal Enthalpies -1470.965325 Eh
Sum of electronic and thermal Free Energies -1471.072457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 -2.5959 -1.2976 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6805 -160.3069 -165.9579 -14.7883 6.5642 -1.3758

JOB |

Energies

Energy Value Units
SCF Done: -1471.39326477 Eh

Energy Value Units
HF -1471.3932648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 -2.5959 -1.2976 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6804 -160.3069 -165.9579 -14.7883 6.5642 -1.3757

JOB |

Energies

Energy Value Units
SCF Done: -1471.39326477 Eh

Energy Value Units
HF -1471.3932648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5420 -2.5959 -1.2976 3.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6804 -160.3069 -165.9579 -14.7883 6.5642 -1.3757

JOB |

Energies

Energy Value Units
SCF Done: -1471.46130530 Eh

Energy Value Units
HF -1471.4613053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5471 -2.4364 -1.1264 3.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1579 -157.9991 -163.5775 -14.0583 5.8953 -1.2999

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