GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF36
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495548
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: -707.067117621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 2.4506 4.0785 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895

JOB |

Energies

Energy Value Units
SCF Done: -707.067117621 Eh
Zero-point correction 0.139122 Eh
Thermal correction to Energy 0.154851 Eh
Thermal correction to Enthalpy 0.155795 Eh
Thermal correction to Gibbs Free Energy 0.096506 Eh
Sum of electronic and zero-point Energies -706.927995 Eh
Sum of electronic and thermal Energies -706.912267 Eh
Sum of electronic and thermal Enthalpies -706.911323 Eh
Sum of electronic and thermal Free Energies -706.970612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 2.4506 4.0785 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895

JOB |

Energies

Energy Value Units
SCF Done: -707.067117621 Eh

Energy Value Units
HF -707.0671176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 2.4506 4.0785 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895

JOB |

Energies

Energy Value Units
SCF Done: -707.067117621 Eh

Energy Value Units
HF -707.0671176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 2.4506 4.0785 4.8511

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2426 -57.8282 -51.2454 5.7680 -4.1323 3.8895

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.107035165 Eh

Energy Value Units
HF -707.1070352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8752 2.5148 3.7396 4.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7092 -57.1154 -50.9016 5.5389 -3.9084 3.6105

Report data Creative Commons License
This HTML file Creative Commons License