GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498581
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
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: -783.555540549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 -1.5136 -0.6945 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230

JOB |

Energies

Energy Value Units
SCF Done: -783.555540549 Eh
Zero-point correction 0.166796 Eh
Thermal correction to Energy 0.183919 Eh
Thermal correction to Enthalpy 0.184863 Eh
Thermal correction to Gibbs Free Energy 0.123377 Eh
Sum of electronic and zero-point Energies -783.388745 Eh
Sum of electronic and thermal Energies -783.371622 Eh
Sum of electronic and thermal Enthalpies -783.370677 Eh
Sum of electronic and thermal Free Energies -783.432163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 -1.5136 -0.6945 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230

JOB |

Energies

Energy Value Units
SCF Done: -783.555540549 Eh

Energy Value Units
HF -783.5555405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 -1.5136 -0.6945 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230

JOB |

Energies

Energy Value Units
SCF Done: -783.555540549 Eh

Energy Value Units
HF -783.5555405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2700 -1.5136 -0.6945 5.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0957 -45.3791 -68.9215 -4.1435 1.1716 -5.9230

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.597624686 Eh

Energy Value Units
HF -783.5976247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1768 -1.3786 -0.5427 5.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6081 -45.2950 -67.9410 -3.9591 1.1468 -5.5510

Report data Creative Commons License
This HTML file Creative Commons License