GENERAL INFO

Title: /15H2O/14H2OBF3OH/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496616
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: -1471.39440490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7520 1.6928 -1.1422 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651

JOB |

Energies

Energy Value Units
SCF Done: -1471.39440490 Eh
Zero-point correction 0.389637 Eh
Thermal correction to Energy 0.427651 Eh
Thermal correction to Enthalpy 0.428595 Eh
Thermal correction to Gibbs Free Energy 0.322235 Eh
Sum of electronic and zero-point Energies -1471.004768 Eh
Sum of electronic and thermal Energies -1470.966754 Eh
Sum of electronic and thermal Enthalpies -1470.965810 Eh
Sum of electronic and thermal Free Energies -1471.072169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7520 1.6928 -1.1422 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651

JOB |

Energies

Energy Value Units
SCF Done: -1471.39440490 Eh

Energy Value Units
HF -1471.3944049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7520 1.6928 -1.1422 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651

JOB |

Energies

Energy Value Units
SCF Done: -1471.39440490 Eh

Energy Value Units
HF -1471.3944049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7520 1.6928 -1.1422 2.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0457 -165.4470 -155.9266 3.6766 1.5028 2.0651

JOB |

Energies

Energy Value Units
SCF Done: -1471.46386798 Eh

Energy Value Units
HF -1471.463868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 1.5070 -0.9450 1.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9213 -162.8152 -153.9771 3.3067 1.5238 2.0220

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