GENERAL INFO

Title: 000251420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9F5N2
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: -994.081265477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5869 2.8519 1.8289 5.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2698 -91.3025 -97.2543 -0.0094 -0.8018 -0.5055

JOB |

Energies

Energy Value Units
SCF Done: -994.081232840 Eh
Zero-point correction 0.178941 Eh
Thermal correction to Energy 0.194975 Eh
Thermal correction to Enthalpy 0.195919 Eh
Thermal correction to Gibbs Free Energy 0.132710 Eh
Sum of electronic and zero-point Energies -993.902292 Eh
Sum of electronic and thermal Energies -993.886258 Eh
Sum of electronic and thermal Enthalpies -993.885314 Eh
Sum of electronic and thermal Free Energies -993.948523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0749 -0.5254 2.5475 5.7027

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8957 -96.3442 -91.9624 2.2068 -2.5013 1.6048

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