GENERAL INFO

Title: 000258902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9HF15N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -2023.84822640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7546 -1.7905 1.2657 3.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7476 -154.2447 -157.1198 8.5655 -5.8185 -4.6353

JOB |

Energies

Energy Value Units
SCF Done: -2023.84818177 Eh
Zero-point correction 0.112438 Eh
Thermal correction to Energy 0.137918 Eh
Thermal correction to Enthalpy 0.138863 Eh
Thermal correction to Gibbs Free Energy 0.056001 Eh
Sum of electronic and zero-point Energies -2023.735744 Eh
Sum of electronic and thermal Energies -2023.710263 Eh
Sum of electronic and thermal Enthalpies -2023.709319 Eh
Sum of electronic and thermal Free Energies -2023.792181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7293 -1.6547 -1.4866 3.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3475 -155.1661 -155.9105 -8.3682 -6.9608 4.9722

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