GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495536
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: -707.068001671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 1.1644 -0.0525 1.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350

JOB |

Energies

Energy Value Units
SCF Done: -707.068001671 Eh
Zero-point correction 0.138789 Eh
Thermal correction to Energy 0.154676 Eh
Thermal correction to Enthalpy 0.155620 Eh
Thermal correction to Gibbs Free Energy 0.095303 Eh
Sum of electronic and zero-point Energies -706.929212 Eh
Sum of electronic and thermal Energies -706.913326 Eh
Sum of electronic and thermal Enthalpies -706.912382 Eh
Sum of electronic and thermal Free Energies -706.972699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 1.1644 -0.0525 1.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350

JOB |

Energies

Energy Value Units
SCF Done: -707.068001671 Eh

Energy Value Units
HF -707.0680017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 1.1644 -0.0525 1.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350

JOB |

Energies

Energy Value Units
SCF Done: -707.068001671 Eh

Energy Value Units
HF -707.0680017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 1.1644 -0.0525 1.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.107990426 Eh

Energy Value Units
HF -707.1079904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5999 1.3187 -0.1381 1.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9555 -52.9207 -53.8643 -9.5482 -8.2114 -2.9868

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