GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF21
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496664
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H30BF3O15
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: -1471.87767859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -2.3063 -1.5051 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6043 -106.5629 -140.7876 1.5942 3.7815 4.5563

JOB |

Energies

Energy Value Units
SCF Done: -1471.87767859 Eh
Zero-point correction 0.397948 Eh
Thermal correction to Energy 0.436522 Eh
Thermal correction to Enthalpy 0.437467 Eh
Thermal correction to Gibbs Free Energy 0.329288 Eh
Sum of electronic and zero-point Energies -1471.479731 Eh
Sum of electronic and thermal Energies -1471.441156 Eh
Sum of electronic and thermal Enthalpies -1471.440212 Eh
Sum of electronic and thermal Free Energies -1471.548390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -2.3063 -1.5051 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6043 -106.5629 -140.7876 1.5941 3.7815 4.5563

JOB |

Energies

Energy Value Units
SCF Done: -1471.87767859 Eh

Energy Value Units
HF -1471.8776786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -2.3063 -1.5051 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6043 -106.5629 -140.7876 1.5942 3.7815 4.5563

JOB |

Energies

Energy Value Units
SCF Done: -1471.87767859 Eh

Energy Value Units
HF -1471.8776786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1408 -2.3063 -1.5051 4.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6043 -106.5629 -140.7876 1.5942 3.7815 4.5563

JOB |

Energies

Energy Value Units
SCF Done: -1471.94493033 Eh

Energy Value Units
HF -1471.9449303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9366 -2.0145 -1.6017 3.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9038 -105.8287 -138.3193 1.6779 3.4672 4.2690

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