GENERAL INFO

Title: /7H2O/7H2O-BF3/gas CONF113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/496470
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: -860.030120561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4082 1.8383 -1.1639 2.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174

JOB |

Energies

Energy Value Units
SCF Done: -860.030120561 Eh
Zero-point correction 0.189534 Eh
Thermal correction to Energy 0.209894 Eh
Thermal correction to Enthalpy 0.210838 Eh
Thermal correction to Gibbs Free Energy 0.139891 Eh
Sum of electronic and zero-point Energies -859.840587 Eh
Sum of electronic and thermal Energies -859.820227 Eh
Sum of electronic and thermal Enthalpies -859.819282 Eh
Sum of electronic and thermal Free Energies -859.890229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4082 1.8383 -1.1639 2.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174

JOB |

Energies

Energy Value Units
SCF Done: -860.030120561 Eh

Energy Value Units
HF -860.0301206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4082 1.8383 -1.1639 2.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174

JOB |

Energies

Energy Value Units
SCF Done: -860.030120561 Eh

Energy Value Units
HF -860.0301206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4082 1.8383 -1.1639 2.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3989 -74.7865 -54.8184 13.1553 -0.6291 7.5174

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.074149782 Eh

Energy Value Units
HF -860.0741498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6348 1.9652 -1.1077 2.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7348 -73.7792 -54.6771 12.6401 -0.4982 7.1548

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