GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF50
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495596
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: -707.066606833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 0.0556 4.0890 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681

JOB |

Energies

Energy Value Units
SCF Done: -707.066606833 Eh
Zero-point correction 0.138616 Eh
Thermal correction to Energy 0.154577 Eh
Thermal correction to Enthalpy 0.155521 Eh
Thermal correction to Gibbs Free Energy 0.094721 Eh
Sum of electronic and zero-point Energies -706.927991 Eh
Sum of electronic and thermal Energies -706.912030 Eh
Sum of electronic and thermal Enthalpies -706.911086 Eh
Sum of electronic and thermal Free Energies -706.971886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 0.0556 4.0890 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681

JOB |

Energies

Energy Value Units
SCF Done: -707.066606833 Eh

Energy Value Units
HF -707.0666068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 0.0556 4.0890 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681

JOB |

Energies

Energy Value Units
SCF Done: -707.066606833 Eh

Energy Value Units
HF -707.0666068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3181 0.0556 4.0890 4.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1387 -53.4776 -52.2652 -6.1975 -3.6933 1.9681

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.106745251 Eh

Energy Value Units
HF -707.1067453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2539 0.2985 3.8919 4.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4077 -52.9047 -51.9462 -5.9879 -3.4859 1.8813

Report data Creative Commons License
This HTML file Creative Commons License