GENERAL INFO

Title: /15H2O/15-agua-BF3/gas CONF31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496668
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: -1471.88670129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1507 -1.5932 -2.4085 6.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0771 -112.4924 -125.1065 2.3891 3.3636 -5.9750

JOB |

Energies

Energy Value Units
SCF Done: -1471.88670129 Eh
Zero-point correction 0.399304 Eh
Thermal correction to Energy 0.437019 Eh
Thermal correction to Enthalpy 0.437963 Eh
Thermal correction to Gibbs Free Energy 0.331204 Eh
Sum of electronic and zero-point Energies -1471.487397 Eh
Sum of electronic and thermal Energies -1471.449682 Eh
Sum of electronic and thermal Enthalpies -1471.448738 Eh
Sum of electronic and thermal Free Energies -1471.555497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1507 -1.5932 -2.4085 6.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0771 -112.4923 -125.1065 2.3891 3.3636 -5.9750

JOB |

Energies

Energy Value Units
SCF Done: -1471.88670129 Eh

Energy Value Units
HF -1471.8867013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1507 -1.5932 -2.4085 6.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0771 -112.4924 -125.1065 2.3891 3.3636 -5.9750

JOB |

Energies

Energy Value Units
SCF Done: -1471.88670129 Eh

Energy Value Units
HF -1471.8867013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1507 -1.5932 -2.4085 6.7949

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0771 -112.4924 -125.1065 2.3891 3.3636 -5.9750

JOB |

Energies

Energy Value Units
SCF Done: -1471.95296004 Eh

Energy Value Units
HF -1471.95296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6222 -1.7599 -2.3559 6.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5982 -111.7435 -123.6549 2.0954 3.2797 -5.9761

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