GENERAL INFO

Title: /8H2O/8h2O-BF3/gas CONF78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495810
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: -936.512312028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6128 -0.0848 1.5691 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023

JOB |

Energies

Energy Value Units
SCF Done: -936.512312028 Eh
Zero-point correction 0.216403 Eh
Thermal correction to Energy 0.239111 Eh
Thermal correction to Enthalpy 0.240055 Eh
Thermal correction to Gibbs Free Energy 0.165115 Eh
Sum of electronic and zero-point Energies -936.295909 Eh
Sum of electronic and thermal Energies -936.273201 Eh
Sum of electronic and thermal Enthalpies -936.272257 Eh
Sum of electronic and thermal Free Energies -936.347197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6128 -0.0848 1.5691 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023

JOB |

Energies

Energy Value Units
SCF Done: -936.512312028 Eh

Energy Value Units
HF -936.512312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6128 -0.0848 1.5691 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023

JOB |

Energies

Energy Value Units
SCF Done: -936.512312028 Eh

Energy Value Units
HF -936.512312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6128 -0.0848 1.5691 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1165 -67.8768 -78.6849 8.9523 2.7338 -6.8023

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -936.559866939 Eh

Energy Value Units
HF -936.5598669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5316 0.0845 1.6713 3.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5594 -67.3904 -77.7054 8.7709 2.8592 -6.5185

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