GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497727
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: -1012.99662964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 -0.1280 -1.7297 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158

JOB |

Energies

Energy Value Units
SCF Done: -1012.99662964 Eh
Zero-point correction 0.242968 Eh
Thermal correction to Energy 0.267104 Eh
Thermal correction to Enthalpy 0.268048 Eh
Thermal correction to Gibbs Free Energy 0.191336 Eh
Sum of electronic and zero-point Energies -1012.753662 Eh
Sum of electronic and thermal Energies -1012.729526 Eh
Sum of electronic and thermal Enthalpies -1012.728582 Eh
Sum of electronic and thermal Free Energies -1012.805294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 -0.1280 -1.7297 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158

JOB |

Energies

Energy Value Units
SCF Done: -1012.99662964 Eh

Energy Value Units
HF -1012.9966296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 -0.1280 -1.7297 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158

JOB |

Energies

Energy Value Units
SCF Done: -1012.99662964 Eh

Energy Value Units
HF -1012.9966296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1393 -0.1280 -1.7297 2.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3623 -79.4026 -87.8581 6.8481 1.8814 -4.3158

JOB |

Energies

Energy Value Units
SCF Done: -1013.04658752 Eh

Energy Value Units
HF -1013.0465875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9204 0.1171 -1.5856 1.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9156 -78.7304 -86.6502 6.4533 1.7231 -3.9553

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