GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF16
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498597
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: -783.549678358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 0.0883 -0.4400 0.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003

JOB |

Energies

Energy Value Units
SCF Done: -783.549678358 Eh
Zero-point correction 0.164118 Eh
Thermal correction to Energy 0.182555 Eh
Thermal correction to Enthalpy 0.183499 Eh
Thermal correction to Gibbs Free Energy 0.116902 Eh
Sum of electronic and zero-point Energies -783.385561 Eh
Sum of electronic and thermal Energies -783.367124 Eh
Sum of electronic and thermal Enthalpies -783.366179 Eh
Sum of electronic and thermal Free Energies -783.432776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 0.0883 -0.4400 0.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003

JOB |

Energies

Energy Value Units
SCF Done: -783.549678358 Eh

Energy Value Units
HF -783.5496784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 0.0883 -0.4400 0.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003

JOB |

Energies

Energy Value Units
SCF Done: -783.549678358 Eh

Energy Value Units
HF -783.5496784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4506 0.0883 -0.4400 0.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1417 -59.8919 -59.6136 -8.9212 -4.1286 -9.9003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -783.592720266 Eh

Energy Value Units
HF -783.5927203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4786 0.3240 -0.4207 0.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3313 -59.3271 -59.1772 -8.4102 -3.9245 -9.3796

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