GENERAL INFO

Title: 000097849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 F 4 N 1 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: -798.493346300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2234 0.2774 3.5469 4.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8252 -69.1854 -69.7561 11.9245 -3.6168 -5.4837

JOB |

Energies

Energy Value Units
SCF Done: -798.493306211 Eh
Zero-point correction 0.128513 Eh
Thermal correction to Energy 0.141387 Eh
Thermal correction to Enthalpy 0.142332 Eh
Thermal correction to Gibbs Free Energy 0.087751 Eh
Sum of electronic and zero-point Energies -798.364794 Eh
Sum of electronic and thermal Energies -798.351919 Eh
Sum of electronic and thermal Enthalpies -798.350975 Eh
Sum of electronic and thermal Free Energies -798.405555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1274 1.7124 3.1841 4.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0550 -66.5132 -74.5067 11.4501 -2.1452 2.8859

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