GENERAL INFO

Title: 000189843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 1 N 1 O 4
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: -690.501133306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3316 0.6475 -0.3280 0.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1066 -69.4652 -74.4393 -11.9200 -1.4225 -0.3046

JOB |

Energies

Energy Value Units
SCF Done: -690.501099538 Eh
Zero-point correction 0.189893 Eh
Thermal correction to Energy 0.202790 Eh
Thermal correction to Enthalpy 0.203735 Eh
Thermal correction to Gibbs Free Energy 0.150187 Eh
Sum of electronic and zero-point Energies -690.311207 Eh
Sum of electronic and thermal Energies -690.298309 Eh
Sum of electronic and thermal Enthalpies -690.297365 Eh
Sum of electronic and thermal Free Energies -690.350913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4155 0.1292 0.6687 0.7978

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2376 -75.3944 -67.6204 4.6366 -10.2757 -0.1165

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