GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498657
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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

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Energies

Energy Value Units
SCF Done: -783.549128270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5724 2.7692 -1.7327 3.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333

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Energies

Energy Value Units
SCF Done: -783.549128270 Eh
Zero-point correction 0.163928 Eh
Thermal correction to Energy 0.182596 Eh
Thermal correction to Enthalpy 0.183540 Eh
Thermal correction to Gibbs Free Energy 0.115859 Eh
Sum of electronic and zero-point Energies -783.385201 Eh
Sum of electronic and thermal Energies -783.366532 Eh
Sum of electronic and thermal Enthalpies -783.365588 Eh
Sum of electronic and thermal Free Energies -783.433270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5724 2.7692 -1.7327 3.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333

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Energies

Energy Value Units
SCF Done: -783.549128270 Eh

Energy Value Units
HF -783.5491283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5724 2.7692 -1.7327 3.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333

JOB |

Energies

Energy Value Units
SCF Done: -783.549128270 Eh

Energy Value Units
HF -783.5491283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5724 2.7692 -1.7327 3.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5500 -59.1739 -60.3591 0.5572 -3.4372 3.3333

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -783.591796119 Eh

Energy Value Units
HF -783.5917961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5607 2.8267 -1.6540 3.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8265 -58.6051 -59.8164 0.6514 -3.2824 3.1755

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