GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497701
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: -1012.99290928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5275 -2.6998 -1.7811 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3683 -80.2011 -83.1385 -8.2783 7.4398 -11.2021

JOB |

Energies

Energy Value Units
SCF Done: -1012.99290928 Eh
Zero-point correction 0.241804 Eh
Thermal correction to Energy 0.266676 Eh
Thermal correction to Enthalpy 0.267620 Eh
Thermal correction to Gibbs Free Energy 0.187457 Eh
Sum of electronic and zero-point Energies -1012.751105 Eh
Sum of electronic and thermal Energies -1012.726234 Eh
Sum of electronic and thermal Enthalpies -1012.725290 Eh
Sum of electronic and thermal Free Energies -1012.805453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5275 -2.6998 -1.7811 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3683 -80.2011 -83.1385 -8.2783 7.4398 -11.2021

JOB |

Energies

Energy Value Units
SCF Done: -1012.99290928 Eh

Energy Value Units
HF -1012.9929093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5275 -2.6998 -1.7811 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3683 -80.2011 -83.1384 -8.2783 7.4398 -11.2021

JOB |

Energies

Energy Value Units
SCF Done: -1012.99290928 Eh

Energy Value Units
HF -1012.9929093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5275 -2.6998 -1.7811 4.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3683 -80.2011 -83.1384 -8.2783 7.4398 -11.2021

JOB |

Energies

Energy Value Units
SCF Done: -1013.04264902 Eh

Energy Value Units
HF -1013.042649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5366 -2.2342 -1.5174 3.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2528 -79.1666 -82.2260 -8.0632 6.9208 -10.7262

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