GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF34
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496558
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: -860.032037600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -1.1929 0.8864 1.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491

JOB |

Energies

Energy Value Units
SCF Done: -860.032037600 Eh
Zero-point correction 0.190757 Eh
Thermal correction to Energy 0.210548 Eh
Thermal correction to Enthalpy 0.211492 Eh
Thermal correction to Gibbs Free Energy 0.142867 Eh
Sum of electronic and zero-point Energies -859.841281 Eh
Sum of electronic and thermal Energies -859.821490 Eh
Sum of electronic and thermal Enthalpies -859.820545 Eh
Sum of electronic and thermal Free Energies -859.889170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -1.1929 0.8864 1.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491

JOB |

Energies

Energy Value Units
SCF Done: -860.032037600 Eh

Energy Value Units
HF -860.0320376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -1.1929 0.8864 1.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491

JOB |

Energies

Energy Value Units
SCF Done: -860.032037600 Eh

Energy Value Units
HF -860.0320376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -1.1929 0.8864 1.7281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4139 -76.1376 -58.9431 4.0217 8.1464 -12.3491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.076504158 Eh

Energy Value Units
HF -860.0765042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7359 -1.4448 0.7184 1.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6641 -74.9749 -58.6798 3.8231 7.6444 -11.7873

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