GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF49
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495558
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.067232541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 0.5875 2.1220 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702

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Energies

Energy Value Units
SCF Done: -707.067232541 Eh
Zero-point correction 0.138702 Eh
Thermal correction to Energy 0.154606 Eh
Thermal correction to Enthalpy 0.155550 Eh
Thermal correction to Gibbs Free Energy 0.095439 Eh
Sum of electronic and zero-point Energies -706.928531 Eh
Sum of electronic and thermal Energies -706.912627 Eh
Sum of electronic and thermal Enthalpies -706.911683 Eh
Sum of electronic and thermal Free Energies -706.971794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 0.5875 2.1220 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702

JOB |

Energies

Energy Value Units
SCF Done: -707.067232541 Eh

Energy Value Units
HF -707.0672325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 0.5875 2.1220 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702

JOB |

Energies

Energy Value Units
SCF Done: -707.067232541 Eh

Energy Value Units
HF -707.0672325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 0.5875 2.1220 2.4536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5638 -43.4426 -56.3170 -2.6680 -7.5621 -4.3702

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.107198321 Eh

Energy Value Units
HF -707.1071983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0267 0.7633 2.1227 2.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5779 -43.4513 -55.7585 -2.6766 -7.1654 -4.0667

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