GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495466
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: -707.069677346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 2.8265 0.7107 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2132 -50.2024 -58.6882 2.3636 2.2859 1.8735

JOB |

Energies

Energy Value Units
SCF Done: -707.069677346 Eh
Zero-point correction 0.138900 Eh
Thermal correction to Energy 0.154838 Eh
Thermal correction to Enthalpy 0.155783 Eh
Thermal correction to Gibbs Free Energy 0.094954 Eh
Sum of electronic and zero-point Energies -706.930778 Eh
Sum of electronic and thermal Energies -706.914839 Eh
Sum of electronic and thermal Enthalpies -706.913895 Eh
Sum of electronic and thermal Free Energies -706.974724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 2.8265 0.7107 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2132 -50.2025 -58.6882 2.3636 2.2859 1.8735

JOB |

Energies

Energy Value Units
SCF Done: -707.069677346 Eh

Energy Value Units
HF -707.0696773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 2.8265 0.7107 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2132 -50.2024 -58.6882 2.3636 2.2859 1.8735

JOB |

Energies

Energy Value Units
SCF Done: -707.069677346 Eh

Energy Value Units
HF -707.0696773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7182 2.8265 0.7107 3.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2132 -50.2024 -58.6882 2.3636 2.2859 1.8735

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.109665203 Eh

Energy Value Units
HF -707.1096652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 2.8806 0.6787 3.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8679 -49.8962 -58.0134 2.2592 2.0899 1.7386

Report data Creative Commons License
This HTML file Creative Commons License