GENERAL INFO

Title: 000005899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 F 3 N 2 O 2
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: -751.055664712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6027 -4.2662 -0.0013 4.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3750 -61.7912 -67.7121 0.8969 0.0032 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -751.055664642 Eh
Zero-point correction 0.088108 Eh
Thermal correction to Energy 0.098123 Eh
Thermal correction to Enthalpy 0.099067 Eh
Thermal correction to Gibbs Free Energy 0.051851 Eh
Sum of electronic and zero-point Energies -750.967557 Eh
Sum of electronic and thermal Energies -750.957542 Eh
Sum of electronic and thermal Enthalpies -750.956598 Eh
Sum of electronic and thermal Free Energies -751.003813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5593 -4.2924 -0.0003 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8975 -61.9407 -67.7121 -0.7808 0.0015 -0.0011

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