GENERAL INFO

Title: 000005638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -752.252867711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 -3.6421 0.4719 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7734 -65.4466 -66.3431 -1.1519 1.6661 -0.0528

JOB |

Energies

Energy Value Units
SCF Done: -752.252863514 Eh
Zero-point correction 0.111165 Eh
Thermal correction to Energy 0.121722 Eh
Thermal correction to Enthalpy 0.122666 Eh
Thermal correction to Gibbs Free Energy 0.074291 Eh
Sum of electronic and zero-point Energies -752.141699 Eh
Sum of electronic and thermal Energies -752.131142 Eh
Sum of electronic and thermal Enthalpies -752.130198 Eh
Sum of electronic and thermal Free Energies -752.178572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9361 -3.6554 -0.4437 3.7994

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5879 -65.6765 -66.3360 1.1231 1.6349 0.0637

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