GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497717
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: -1012.99570771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -1.1320 -3.0415 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615

JOB |

Energies

Energy Value Units
SCF Done: -1012.99570771 Eh
Zero-point correction 0.242678 Eh
Thermal correction to Energy 0.267082 Eh
Thermal correction to Enthalpy 0.268026 Eh
Thermal correction to Gibbs Free Energy 0.189877 Eh
Sum of electronic and zero-point Energies -1012.753029 Eh
Sum of electronic and thermal Energies -1012.728626 Eh
Sum of electronic and thermal Enthalpies -1012.727682 Eh
Sum of electronic and thermal Free Energies -1012.805831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -1.1320 -3.0415 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615

JOB |

Energies

Energy Value Units
SCF Done: -1012.99570771 Eh

Energy Value Units
HF -1012.9957077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -1.1320 -3.0415 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615

JOB |

Energies

Energy Value Units
SCF Done: -1012.99570771 Eh

Energy Value Units
HF -1012.9957077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8048 -1.1320 -3.0415 3.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5197 -76.9512 -75.8582 -10.0200 -4.0081 -5.6615

JOB |

Energies

Energy Value Units
SCF Done: -1013.04614249 Eh

Energy Value Units
HF -1013.0461425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4869 -0.8278 -2.7813 3.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4979 -76.1559 -75.2597 -9.4764 -3.8107 -5.4415

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