GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495464
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.070766184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -3.3662 1.5559 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7945 -44.4480 1.0365 -1.3169 2.8766

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Energies

Energy Value Units
SCF Done: -707.070766184 Eh
Zero-point correction 0.138927 Eh
Thermal correction to Energy 0.154764 Eh
Thermal correction to Enthalpy 0.155708 Eh
Thermal correction to Gibbs Free Energy 0.095378 Eh
Sum of electronic and zero-point Energies -706.931839 Eh
Sum of electronic and thermal Energies -706.916003 Eh
Sum of electronic and thermal Enthalpies -706.915058 Eh
Sum of electronic and thermal Free Energies -706.975389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -3.3661 1.5559 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5816 -58.7945 -44.4480 1.0365 -1.3169 2.8766

JOB |

Energies

Energy Value Units
SCF Done: -707.070766184 Eh

Energy Value Units
HF -707.0707662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -3.3662 1.5559 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7945 -44.4480 1.0365 -1.3169 2.8766

JOB |

Energies

Energy Value Units
SCF Done: -707.070766184 Eh

Energy Value Units
HF -707.0707662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0613 -3.3662 1.5559 3.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5817 -58.7945 -44.4480 1.0365 -1.3169 2.8766

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -707.110561812 Eh

Energy Value Units
HF -707.1105618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 -3.4029 1.4560 3.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8679 -58.1203 -44.4655 0.9901 -1.2799 2.8026

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