GENERAL INFO

Title: 000092003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 F 1 N 2 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: -705.149014714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6459 3.1545 2.7908 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1736 -82.6198 -75.9052 16.2532 -5.9045 0.3833

JOB |

Energies

Energy Value Units
SCF Done: -705.149004621 Eh
Zero-point correction 0.138965 Eh
Thermal correction to Energy 0.151481 Eh
Thermal correction to Enthalpy 0.152425 Eh
Thermal correction to Gibbs Free Energy 0.098828 Eh
Sum of electronic and zero-point Energies -705.010040 Eh
Sum of electronic and thermal Energies -704.997523 Eh
Sum of electronic and thermal Enthalpies -704.996579 Eh
Sum of electronic and thermal Free Energies -705.050177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6836 2.8981 -3.0232 4.9740

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5859 -84.0348 -76.3948 -15.9575 -4.6420 -0.1300

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