GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF19
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495524
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: -707.069425408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0463 -0.8917 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135

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Energies

Energy Value Units
SCF Done: -707.069425408 Eh
Zero-point correction 0.138731 Eh
Thermal correction to Energy 0.154775 Eh
Thermal correction to Enthalpy 0.155719 Eh
Thermal correction to Gibbs Free Energy 0.093668 Eh
Sum of electronic and zero-point Energies -706.930695 Eh
Sum of electronic and thermal Energies -706.914651 Eh
Sum of electronic and thermal Enthalpies -706.913707 Eh
Sum of electronic and thermal Free Energies -706.975757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0463 -0.8916 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135

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Energies

Energy Value Units
SCF Done: -707.069425408 Eh

Energy Value Units
HF -707.0694254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0463 -0.8917 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135

JOB |

Energies

Energy Value Units
SCF Done: -707.069425408 Eh

Energy Value Units
HF -707.0694254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0463 -0.8917 2.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0044 -53.7820 -54.3099 -0.0110 0.0020 9.6135

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.109367728 Eh

Energy Value Units
HF -707.1093677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.1285 -0.8988 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6852 -53.1832 -54.0046 -0.0104 0.0018 9.1425

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