GENERAL INFO

Title: /3H2O/3Agua-BF3/gas CONF4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495968
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H6BF3O3
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: -554.106457931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2822 2.8099 1.3684 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457

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Energies

Energy Value Units
SCF Done: -554.106457931 Eh
Zero-point correction 0.088257 Eh
Thermal correction to Energy 0.098805 Eh
Thermal correction to Enthalpy 0.099749 Eh
Thermal correction to Gibbs Free Energy 0.052078 Eh
Sum of electronic and zero-point Energies -554.018201 Eh
Sum of electronic and thermal Energies -554.007653 Eh
Sum of electronic and thermal Enthalpies -554.006709 Eh
Sum of electronic and thermal Free Energies -554.054380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2822 2.8099 1.3684 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457

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Energies

Energy Value Units
SCF Done: -554.106457931 Eh

Energy Value Units
HF -554.1064579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2822 2.8099 1.3684 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457

JOB |

Energies

Energy Value Units
SCF Done: -554.106457931 Eh

Energy Value Units
HF -554.1064579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2822 2.8099 1.3684 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0957 -32.2888 -42.7797 0.5222 0.7743 6.9457

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -554.140472971 Eh

Energy Value Units
HF -554.140473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2775 2.7853 1.3011 4.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5204 -32.2307 -42.4094 0.5204 0.7643 6.5841

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