GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF60
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496588
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.028449412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8355 2.2524 -0.3505 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0444 -69.5955 -61.7204 11.5187 -0.3243 -4.0893

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Energies

Energy Value Units
SCF Done: -860.028449412 Eh
Zero-point correction 0.190061 Eh
Thermal correction to Energy 0.210087 Eh
Thermal correction to Enthalpy 0.211031 Eh
Thermal correction to Gibbs Free Energy 0.141466 Eh
Sum of electronic and zero-point Energies -859.838388 Eh
Sum of electronic and thermal Energies -859.818362 Eh
Sum of electronic and thermal Enthalpies -859.817418 Eh
Sum of electronic and thermal Free Energies -859.886983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8355 2.2524 -0.3505 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0444 -69.5955 -61.7205 11.5187 -0.3243 -4.0893

JOB |

Energies

Energy Value Units
SCF Done: -860.028449412 Eh

Energy Value Units
HF -860.0284494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8355 2.2524 -0.3505 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0444 -69.5955 -61.7204 11.5187 -0.3243 -4.0893

JOB |

Energies

Energy Value Units
SCF Done: -860.028449412 Eh

Energy Value Units
HF -860.0284494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8355 2.2524 -0.3505 2.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0444 -69.5955 -61.7204 11.5187 -0.3243 -4.0893

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.073317698 Eh

Energy Value Units
HF -860.0733177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7084 2.4177 -0.3425 2.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0171 -68.6228 -61.4601 10.6995 -0.2096 -3.7269

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