GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495530
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: -707.068289688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 1.3767 -0.1397 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135

JOB |

Energies

Energy Value Units
SCF Done: -707.068289688 Eh
Zero-point correction 0.138096 Eh
Thermal correction to Energy 0.154136 Eh
Thermal correction to Enthalpy 0.155080 Eh
Thermal correction to Gibbs Free Energy 0.094348 Eh
Sum of electronic and zero-point Energies -706.930194 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 -706.973941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 1.3767 -0.1397 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135

JOB |

Energies

Energy Value Units
SCF Done: -707.068289688 Eh

Energy Value Units
HF -707.0682897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 1.3767 -0.1397 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135

JOB |

Energies

Energy Value Units
SCF Done: -707.068289688 Eh

Energy Value Units
HF -707.0682897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5722 1.3767 -0.1397 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6250 -50.9461 -56.7758 9.5400 -1.9871 6.6135

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -707.108258854 Eh

Energy Value Units
HF -707.1082589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5786 1.4309 -0.2989 1.5722

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4337 -50.5421 -56.0980 9.0157 -2.0086 6.1334

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