GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF24
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495532
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: -707.068752398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 1.6123 1.1038 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905

JOB |

Energies

Energy Value Units
SCF Done: -707.068752398 Eh
Zero-point correction 0.138530 Eh
Thermal correction to Energy 0.154696 Eh
Thermal correction to Enthalpy 0.155640 Eh
Thermal correction to Gibbs Free Energy 0.092970 Eh
Sum of electronic and zero-point Energies -706.930222 Eh
Sum of electronic and thermal Energies -706.914057 Eh
Sum of electronic and thermal Enthalpies -706.913112 Eh
Sum of electronic and thermal Free Energies -706.975782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 1.6123 1.1038 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905

JOB |

Energies

Energy Value Units
SCF Done: -707.068752398 Eh

Energy Value Units
HF -707.0687524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 1.6123 1.1038 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905

JOB |

Energies

Energy Value Units
SCF Done: -707.068752398 Eh

Energy Value Units
HF -707.0687524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0221 1.6123 1.1038 1.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0451 -53.4067 -56.8416 -2.5338 9.0822 7.8905

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.108745758 Eh

Energy Value Units
HF -707.1087458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0399 1.7282 0.9388 1.9672

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9351 -52.8079 -56.4015 -2.3638 8.4663 7.4771

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