GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF79
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495812
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
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: -936.512855081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2134 2.4227 1.3633 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7120 -71.4051 -75.8929 8.5918 -3.8937 -7.8058

JOB |

Energies

Energy Value Units
SCF Done: -936.512855081 Eh
Zero-point correction 0.216702 Eh
Thermal correction to Energy 0.239326 Eh
Thermal correction to Enthalpy 0.240271 Eh
Thermal correction to Gibbs Free Energy 0.165471 Eh
Sum of electronic and zero-point Energies -936.296153 Eh
Sum of electronic and thermal Energies -936.273529 Eh
Sum of electronic and thermal Enthalpies -936.272584 Eh
Sum of electronic and thermal Free Energies -936.347384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2134 2.4227 1.3633 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7120 -71.4051 -75.8929 8.5918 -3.8937 -7.8058

JOB |

Energies

Energy Value Units
SCF Done: -936.512855081 Eh

Energy Value Units
HF -936.5128551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2134 2.4227 1.3633 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7120 -71.4051 -75.8929 8.5918 -3.8937 -7.8058

JOB |

Energies

Energy Value Units
SCF Done: -936.512855081 Eh

Energy Value Units
HF -936.5128551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2134 2.4227 1.3633 3.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7120 -71.4051 -75.8929 8.5918 -3.8937 -7.8058

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.560820507 Eh

Energy Value Units
HF -936.5608205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0975 2.4321 1.4369 3.0306

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9485 -70.9243 -75.1592 8.2370 -3.7102 -7.4926

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