GENERAL INFO

Title: 000009697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 2 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: -689.832345441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3565 3.0765 0.0188 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6042 -65.5322 -67.4804 -3.9096 -0.0605 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -689.832339758 Eh
Zero-point correction 0.100416 Eh
Thermal correction to Energy 0.110290 Eh
Thermal correction to Enthalpy 0.111234 Eh
Thermal correction to Gibbs Free Energy 0.064984 Eh
Sum of electronic and zero-point Energies -689.731924 Eh
Sum of electronic and thermal Energies -689.722050 Eh
Sum of electronic and thermal Enthalpies -689.721106 Eh
Sum of electronic and thermal Free Energies -689.767355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3251 3.1003 0.0182 3.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4494 -65.7636 -67.4803 -4.0488 -0.0546 -0.0005

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