GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496672
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: -1471.88405169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 0.7720 4.6893 4.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690

JOB |

Energies

Energy Value Units
SCF Done: -1471.88405169 Eh
Zero-point correction 0.399096 Eh
Thermal correction to Energy 0.436510 Eh
Thermal correction to Enthalpy 0.437454 Eh
Thermal correction to Gibbs Free Energy 0.331924 Eh
Sum of electronic and zero-point Energies -1471.484955 Eh
Sum of electronic and thermal Energies -1471.447542 Eh
Sum of electronic and thermal Enthalpies -1471.446598 Eh
Sum of electronic and thermal Free Energies -1471.552127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 0.7720 4.6893 4.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690

JOB |

Energies

Energy Value Units
SCF Done: -1471.88405169 Eh

Energy Value Units
HF -1471.8840517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 0.7720 4.6893 4.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690

JOB |

Energies

Energy Value Units
SCF Done: -1471.88405169 Eh

Energy Value Units
HF -1471.8840517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8301 0.7720 4.6893 4.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2249 -144.1502 -116.3907 -5.0734 17.1367 13.9690

JOB |

Energies

Energy Value Units
SCF Done: -1471.95008270 Eh

Energy Value Units
HF -1471.9500827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9306 0.5248 4.6399 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8607 -140.9217 -115.6083 -4.8901 16.6110 13.4687

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