GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF94
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497763
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: -1012.99291690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 -2.2336 1.0231 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851

JOB |

Energies

Energy Value Units
SCF Done: -1012.99291690 Eh
Zero-point correction 0.242528 Eh
Thermal correction to Energy 0.266929 Eh
Thermal correction to Enthalpy 0.267873 Eh
Thermal correction to Gibbs Free Energy 0.190156 Eh
Sum of electronic and zero-point Energies -1012.750389 Eh
Sum of electronic and thermal Energies -1012.725988 Eh
Sum of electronic and thermal Enthalpies -1012.725044 Eh
Sum of electronic and thermal Free Energies -1012.802761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 -2.2336 1.0231 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851

JOB |

Energies

Energy Value Units
SCF Done: -1012.99291690 Eh

Energy Value Units
HF -1012.9929169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 -2.2336 1.0231 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851

JOB |

Energies

Energy Value Units
SCF Done: -1012.99291690 Eh

Energy Value Units
HF -1012.9929169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6722 -2.2336 1.0231 3.6299

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2716 -85.8563 -83.4270 0.8659 22.2803 -5.3851

JOB |

Energies

Energy Value Units
SCF Done: -1013.04299075 Eh

Energy Value Units
HF -1013.0429907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6508 -1.7877 1.0538 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8541 -84.5106 -82.5537 0.8566 21.2030 -5.2376

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