GENERAL INFO

Title: /9H2O/7H2O-OH-H3O-BF3/gas CONF35
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/497713
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: -1012.99508204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4805 -3.4362 2.3646 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4710 -83.8632 -89.5420 10.9202 4.6170 -5.3500

JOB |

Energies

Energy Value Units
SCF Done: -1012.99508204 Eh
Zero-point correction 0.243841 Eh
Thermal correction to Energy 0.267699 Eh
Thermal correction to Enthalpy 0.268644 Eh
Thermal correction to Gibbs Free Energy 0.193252 Eh
Sum of electronic and zero-point Energies -1012.751241 Eh
Sum of electronic and thermal Energies -1012.727383 Eh
Sum of electronic and thermal Enthalpies -1012.726438 Eh
Sum of electronic and thermal Free Energies -1012.801831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4805 -3.4362 2.3646 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4710 -83.8633 -89.5420 10.9202 4.6170 -5.3500

JOB |

Energies

Energy Value Units
SCF Done: -1012.99508204 Eh

Energy Value Units
HF -1012.995082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4805 -3.4362 2.3646 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4710 -83.8632 -89.5420 10.9202 4.6170 -5.3500

JOB |

Energies

Energy Value Units
SCF Done: -1012.99508204 Eh

Energy Value Units
HF -1012.995082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4805 -3.4362 2.3646 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4710 -83.8632 -89.5420 10.9202 4.6170 -5.3500

JOB |

Energies

Energy Value Units
SCF Done: -1013.04533124 Eh

Energy Value Units
HF -1013.0453312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3154 -2.9878 2.2751 3.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4396 -82.7438 -88.2515 10.3620 4.3747 -5.1824

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