GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF82
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497757
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H18BF3O9
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: -1012.99700671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 -2.8763 1.0384 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -1012.99700671 Eh
Zero-point correction 0.243795 Eh
Thermal correction to Energy 0.267699 Eh
Thermal correction to Enthalpy 0.268643 Eh
Thermal correction to Gibbs Free Energy 0.193078 Eh
Sum of electronic and zero-point Energies -1012.753211 Eh
Sum of electronic and thermal Energies -1012.729308 Eh
Sum of electronic and thermal Enthalpies -1012.728364 Eh
Sum of electronic and thermal Free Energies -1012.803929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 -2.8763 1.0384 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -1012.99700671 Eh

Energy Value Units
HF -1012.9970067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 -2.8763 1.0384 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -1012.99700671 Eh

Energy Value Units
HF -1012.9970067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9780 -2.8763 1.0384 3.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6673 -88.4035 -72.1291 -6.1178 -9.9108 -0.2095

JOB |

Energies

Energy Value Units
SCF Done: -1013.04752245 Eh

Energy Value Units
HF -1013.0475225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6670 -2.4782 1.0644 3.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7896 -87.1763 -71.6690 -5.6655 -9.3167 -0.1430

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