GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497671
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: -1012.99307955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 1.3168 -2.9305 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -1012.99307955 Eh
Zero-point correction 0.241794 Eh
Thermal correction to Energy 0.266462 Eh
Thermal correction to Enthalpy 0.267406 Eh
Thermal correction to Gibbs Free Energy 0.187431 Eh
Sum of electronic and zero-point Energies -1012.751286 Eh
Sum of electronic and thermal Energies -1012.726618 Eh
Sum of electronic and thermal Enthalpies -1012.725674 Eh
Sum of electronic and thermal Free Energies -1012.805648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 1.3168 -2.9305 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -1012.99307955 Eh

Energy Value Units
HF -1012.9930796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 1.3168 -2.9305 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -1012.99307955 Eh

Energy Value Units
HF -1012.9930796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7226 1.3168 -2.9305 3.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8413 -83.5914 -85.4568 0.9673 -1.4950 -7.5068

JOB |

Energies

Energy Value Units
SCF Done: -1013.04272087 Eh

Energy Value Units
HF -1013.0427209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5711 1.5494 -2.7966 3.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2124 -82.6724 -84.4482 0.8533 -1.4327 -7.0124

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