GENERAL INFO

Title: 000013063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 F 1 N 5
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: -686.028688285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5188 -5.9289 0.2341 6.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3337 -91.7361 -83.6166 8.7692 -0.1064 -0.1763

JOB |

Energies

Energy Value Units
SCF Done: -686.028682576 Eh
Zero-point correction 0.227216 Eh
Thermal correction to Energy 0.242087 Eh
Thermal correction to Enthalpy 0.243031 Eh
Thermal correction to Gibbs Free Energy 0.184337 Eh
Sum of electronic and zero-point Energies -685.801466 Eh
Sum of electronic and thermal Energies -685.786596 Eh
Sum of electronic and thermal Enthalpies -685.785652 Eh
Sum of electronic and thermal Free Energies -685.844346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1554 -6.0083 -0.2726 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4263 -94.1678 -83.6127 -7.6038 0.0783 0.0413

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