GENERAL INFO

Title: /5H2O/5H2O-BF3/gas CONF1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495462
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: -707.071047344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 2.4519 0.7644 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883

JOB |

Energies

Energy Value Units
SCF Done: -707.071047344 Eh
Zero-point correction 0.138902 Eh
Thermal correction to Energy 0.154770 Eh
Thermal correction to Enthalpy 0.155714 Eh
Thermal correction to Gibbs Free Energy 0.095203 Eh
Sum of electronic and zero-point Energies -706.932145 Eh
Sum of electronic and thermal Energies -706.916278 Eh
Sum of electronic and thermal Enthalpies -706.915334 Eh
Sum of electronic and thermal Free Energies -706.975844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 2.4519 0.7644 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883

JOB |

Energies

Energy Value Units
SCF Done: -707.071047344 Eh

Energy Value Units
HF -707.0710473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 2.4519 0.7644 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883

JOB |

Energies

Energy Value Units
SCF Done: -707.071047344 Eh

Energy Value Units
HF -707.0710473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 2.4519 0.7644 2.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3080 -51.1257 -51.7843 0.0386 -0.0742 -9.8883

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -707.111166476 Eh

Energy Value Units
HF -707.1111665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 2.5278 0.7365 2.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4483 -50.7568 -51.4424 0.0361 -0.0708 -9.3543

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