GENERAL INFO

Title: 000152039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 F 1 N 3 O 3
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: -956.729449098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 -1.2358 -1.9383 4.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1754 -118.3185 -115.7690 -5.2738 -5.5497 3.7559

JOB |

Energies

Energy Value Units
SCF Done: -956.729447632 Eh
Zero-point correction 0.297528 Eh
Thermal correction to Energy 0.317344 Eh
Thermal correction to Enthalpy 0.318288 Eh
Thermal correction to Gibbs Free Energy 0.245693 Eh
Sum of electronic and zero-point Energies -956.431920 Eh
Sum of electronic and thermal Energies -956.412104 Eh
Sum of electronic and thermal Enthalpies -956.411160 Eh
Sum of electronic and thermal Free Energies -956.483754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4095 1.3756 1.9057 4.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3569 -118.4482 -115.8061 5.9097 5.7465 3.7095

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