GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496594
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: -860.033002585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.2531 0.2149 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883

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Energies

Energy Value Units
SCF Done: -860.033002585 Eh
Zero-point correction 0.190104 Eh
Thermal correction to Energy 0.210407 Eh
Thermal correction to Enthalpy 0.211351 Eh
Thermal correction to Gibbs Free Energy 0.142184 Eh
Sum of electronic and zero-point Energies -859.842899 Eh
Sum of electronic and thermal Energies -859.822595 Eh
Sum of electronic and thermal Enthalpies -859.821651 Eh
Sum of electronic and thermal Free Energies -859.890819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.2531 0.2149 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883

JOB |

Energies

Energy Value Units
SCF Done: -860.033002585 Eh

Energy Value Units
HF -860.0330026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.2531 0.2149 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883

JOB |

Energies

Energy Value Units
SCF Done: -860.033002585 Eh

Energy Value Units
HF -860.0330026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.2531 0.2149 0.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5962 -74.3877 -61.1508 0.1207 0.1415 -13.8883

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.077403068 Eh

Energy Value Units
HF -860.0774031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 -0.5481 0.1337 0.5642

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4383 -73.2087 -60.8075 0.1138 0.1345 -13.1891

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