GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497739
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: -1012.99565680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -1.6212 0.5016 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855

JOB |

Energies

Energy Value Units
SCF Done: -1012.99565680 Eh
Zero-point correction 0.242969 Eh
Thermal correction to Energy 0.267212 Eh
Thermal correction to Enthalpy 0.268156 Eh
Thermal correction to Gibbs Free Energy 0.190794 Eh
Sum of electronic and zero-point Energies -1012.752688 Eh
Sum of electronic and thermal Energies -1012.728445 Eh
Sum of electronic and thermal Enthalpies -1012.727501 Eh
Sum of electronic and thermal Free Energies -1012.804862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -1.6212 0.5016 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855

JOB |

Energies

Energy Value Units
SCF Done: -1012.99565680 Eh

Energy Value Units
HF -1012.9956568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -1.6212 0.5016 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855

JOB |

Energies

Energy Value Units
SCF Done: -1012.99565680 Eh

Energy Value Units
HF -1012.9956568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0201 -1.6212 0.5016 1.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8534 -90.0781 -90.3645 -1.7582 -1.3504 -3.0855

JOB |

Energies

Energy Value Units
SCF Done: -1013.04598919 Eh

Energy Value Units
HF -1013.0459892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9814 -1.2102 0.5073 1.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2184 -88.6161 -89.0012 -1.6154 -1.2193 -2.9277

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