GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496518
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H14BF3O7
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: -860.028713874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 1.3276 1.6349 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826

JOB |

Energies

Energy Value Units
SCF Done: -860.028713874 Eh
Zero-point correction 0.189142 Eh
Thermal correction to Energy 0.209757 Eh
Thermal correction to Enthalpy 0.210701 Eh
Thermal correction to Gibbs Free Energy 0.138876 Eh
Sum of electronic and zero-point Energies -859.839572 Eh
Sum of electronic and thermal Energies -859.818957 Eh
Sum of electronic and thermal Enthalpies -859.818013 Eh
Sum of electronic and thermal Free Energies -859.889838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 1.3276 1.6349 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826

JOB |

Energies

Energy Value Units
SCF Done: -860.028713874 Eh

Energy Value Units
HF -860.0287139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 1.3276 1.6349 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826

JOB |

Energies

Energy Value Units
SCF Done: -860.028713874 Eh

Energy Value Units
HF -860.0287139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2681 1.3276 1.6349 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1145 -76.6188 -59.3589 5.1261 -0.1544 -3.3826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.073151350 Eh

Energy Value Units
HF -860.0731514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3044 1.5085 1.5780 2.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8682 -75.2252 -59.2230 4.9165 -0.1658 -3.1851

Report data Creative Commons License
This HTML file Creative Commons License