GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF74
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495808
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.513076426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5534 2.4605 1.7294 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512

JOB |

Energies

Energy Value Units
SCF Done: -936.513076426 Eh
Zero-point correction 0.216457 Eh
Thermal correction to Energy 0.239142 Eh
Thermal correction to Enthalpy 0.240086 Eh
Thermal correction to Gibbs Free Energy 0.165556 Eh
Sum of electronic and zero-point Energies -936.296619 Eh
Sum of electronic and thermal Energies -936.273934 Eh
Sum of electronic and thermal Enthalpies -936.272990 Eh
Sum of electronic and thermal Free Energies -936.347520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5534 2.4605 1.7294 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512

JOB |

Energies

Energy Value Units
SCF Done: -936.513076426 Eh

Energy Value Units
HF -936.5130764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5534 2.4605 1.7294 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512

JOB |

Energies

Energy Value Units
SCF Done: -936.513076426 Eh

Energy Value Units
HF -936.5130764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5534 2.4605 1.7294 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1654 -74.7836 -73.0286 12.3661 5.4011 1.9512

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560665691 Eh

Energy Value Units
HF -936.5606657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3257 2.5301 1.7201 5.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6115 -74.1951 -72.3914 11.7804 5.2940 1.8140

Report data Creative Commons License
This HTML file Creative Commons License