GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF37
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496562
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: -860.032231408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2322 1.7473 0.6480 4.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987

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Energies

Energy Value Units
SCF Done: -860.032231408 Eh
Zero-point correction 0.190503 Eh
Thermal correction to Energy 0.210230 Eh
Thermal correction to Enthalpy 0.211174 Eh
Thermal correction to Gibbs Free Energy 0.142835 Eh
Sum of electronic and zero-point Energies -859.841729 Eh
Sum of electronic and thermal Energies -859.822001 Eh
Sum of electronic and thermal Enthalpies -859.821057 Eh
Sum of electronic and thermal Free Energies -859.889396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2322 1.7473 0.6480 4.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987

JOB |

Energies

Energy Value Units
SCF Done: -860.032231408 Eh

Energy Value Units
HF -860.0322314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2322 1.7473 0.6480 4.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987

JOB |

Energies

Energy Value Units
SCF Done: -860.032231408 Eh

Energy Value Units
HF -860.0322314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2322 1.7473 0.6480 4.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -860.076311970 Eh

Energy Value Units
HF -860.076312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2696 1.6932 0.7015 4.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4651 -55.3136 -74.5866 0.8128 -0.0829 -3.0893

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