GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF27
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496628
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: -1471.39335923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 0.0875 0.3869 0.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2402 -160.0461 -144.6619 -7.1694 14.8559 -12.3830

JOB |

Energies

Energy Value Units
SCF Done: -1471.39335923 Eh
Zero-point correction 0.389042 Eh
Thermal correction to Energy 0.427001 Eh
Thermal correction to Enthalpy 0.427945 Eh
Thermal correction to Gibbs Free Energy 0.320170 Eh
Sum of electronic and zero-point Energies -1471.004317 Eh
Sum of electronic and thermal Energies -1470.966358 Eh
Sum of electronic and thermal Enthalpies -1470.965414 Eh
Sum of electronic and thermal Free Energies -1471.073189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 0.0875 0.3870 0.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2402 -160.0461 -144.6619 -7.1694 14.8559 -12.3830

JOB |

Energies

Energy Value Units
SCF Done: -1471.39335923 Eh

Energy Value Units
HF -1471.3933592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 0.0875 0.3869 0.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2402 -160.0461 -144.6619 -7.1694 14.8559 -12.3830

JOB |

Energies

Energy Value Units
SCF Done: -1471.39335923 Eh

Energy Value Units
HF -1471.3933592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 0.0875 0.3869 0.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2402 -160.0461 -144.6619 -7.1694 14.8559 -12.3830

JOB |

Energies

Energy Value Units
SCF Done: -1471.46106600 Eh

Energy Value Units
HF -1471.461066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2971 0.2311 0.4177 0.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3579 -158.0247 -143.2048 -7.0082 13.9123 -11.9484

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