GENERAL INFO

Title: /4H2O/4H2O-BF3/gas CONF6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499119
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H8BF3O4
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: -630.588156852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5434 2.6609 -2.1341 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035

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Energies

Energy Value Units
SCF Done: -630.588156852 Eh
Zero-point correction 0.113520 Eh
Thermal correction to Energy 0.126893 Eh
Thermal correction to Enthalpy 0.127837 Eh
Thermal correction to Gibbs Free Energy 0.073575 Eh
Sum of electronic and zero-point Energies -630.474637 Eh
Sum of electronic and thermal Energies -630.461264 Eh
Sum of electronic and thermal Enthalpies -630.460320 Eh
Sum of electronic and thermal Free Energies -630.514582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5434 2.6609 -2.1341 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035

JOB |

Energies

Energy Value Units
SCF Done: -630.588156852 Eh

Energy Value Units
HF -630.5881569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5434 2.6609 -2.1341 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035

JOB |

Energies

Energy Value Units
SCF Done: -630.588156852 Eh

Energy Value Units
HF -630.5881569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5434 2.6609 -2.1341 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6420 -50.9466 -46.4365 4.1364 -2.0433 1.9035

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -630.625032128 Eh

Energy Value Units
HF -630.6250321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4797 2.7099 -2.0535 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7691 -50.1329 -46.2635 4.0204 -1.9689 1.8256

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