GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497707
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: -1012.99590624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0300 -1.1928 -2.8416 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590624 Eh
Zero-point correction 0.243397 Eh
Thermal correction to Energy 0.267491 Eh
Thermal correction to Enthalpy 0.268435 Eh
Thermal correction to Gibbs Free Energy 0.191140 Eh
Sum of electronic and zero-point Energies -1012.752509 Eh
Sum of electronic and thermal Energies -1012.728415 Eh
Sum of electronic and thermal Enthalpies -1012.727471 Eh
Sum of electronic and thermal Free Energies -1012.804766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0300 -1.1928 -2.8416 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590624 Eh

Energy Value Units
HF -1012.9959062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0300 -1.1928 -2.8415 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238

JOB |

Energies

Energy Value Units
SCF Done: -1012.99590624 Eh

Energy Value Units
HF -1012.9959062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0300 -1.1928 -2.8415 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1700 -85.4693 -80.3366 -0.8469 -3.6961 -5.0238

JOB |

Energies

Energy Value Units
SCF Done: -1013.04600695 Eh

Energy Value Units
HF -1013.0460069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8958 -0.8551 -2.7418 3.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8525 -84.1361 -79.4798 -0.6931 -3.6122 -4.6855

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