GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495538
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H10BF3O5
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: -707.068289788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 1.3883 -0.1363 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488

JOB |

Energies

Energy Value Units
SCF Done: -707.068289788 Eh
Zero-point correction 0.138103 Eh
Thermal correction to Energy 0.154136 Eh
Thermal correction to Enthalpy 0.155080 Eh
Thermal correction to Gibbs Free Energy 0.094369 Eh
Sum of electronic and zero-point Energies -706.930187 Eh
Sum of electronic and thermal Energies -706.914154 Eh
Sum of electronic and thermal Enthalpies -706.913210 Eh
Sum of electronic and thermal Free Energies -706.973921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 1.3883 -0.1363 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488

JOB |

Energies

Energy Value Units
SCF Done: -707.068289788 Eh

Energy Value Units
HF -707.0682898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 1.3883 -0.1363 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488

JOB |

Energies

Energy Value Units
SCF Done: -707.068289788 Eh

Energy Value Units
HF -707.0682898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5685 1.3883 -0.1363 1.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6654 -50.9219 -56.7683 9.5091 -1.9660 6.6488

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.108259590 Eh

Energy Value Units
HF -707.1082596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5750 1.4418 -0.2956 1.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4724 -50.5186 -56.0906 8.9866 -1.9886 6.1670

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