GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497741
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: -1012.99634847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -0.9308 -0.0894 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413

JOB |

Energies

Energy Value Units
SCF Done: -1012.99634847 Eh
Zero-point correction 0.243475 Eh
Thermal correction to Energy 0.267400 Eh
Thermal correction to Enthalpy 0.268345 Eh
Thermal correction to Gibbs Free Energy 0.192453 Eh
Sum of electronic and zero-point Energies -1012.752874 Eh
Sum of electronic and thermal Energies -1012.728948 Eh
Sum of electronic and thermal Enthalpies -1012.728004 Eh
Sum of electronic and thermal Free Energies -1012.803895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -0.9308 -0.0894 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413

JOB |

Energies

Energy Value Units
SCF Done: -1012.99634847 Eh

Energy Value Units
HF -1012.9963485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -0.9308 -0.0894 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413

JOB |

Energies

Energy Value Units
SCF Done: -1012.99634847 Eh

Energy Value Units
HF -1012.9963485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 -0.9308 -0.0894 1.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7144 -87.1473 -77.4068 6.6363 9.1794 -7.5413

JOB |

Energies

Energy Value Units
SCF Done: -1013.04579800 Eh

Energy Value Units
HF -1013.045798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6917 -0.5417 -0.0089 0.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3144 -85.9068 -76.7478 6.1746 8.7109 -7.2103

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