GENERAL INFO

Title: 000235930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4F2N2O2
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: -689.819817593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1118 -2.3348 0.0014 8.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4817 -67.8654 -67.5831 7.2615 -0.0009 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -689.819811490 Eh
Zero-point correction 0.100028 Eh
Thermal correction to Energy 0.110307 Eh
Thermal correction to Enthalpy 0.111251 Eh
Thermal correction to Gibbs Free Energy 0.063554 Eh
Sum of electronic and zero-point Energies -689.719783 Eh
Sum of electronic and thermal Energies -689.709505 Eh
Sum of electronic and thermal Enthalpies -689.708560 Eh
Sum of electronic and thermal Free Energies -689.756257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1295 2.2723 0.0014 8.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7241 -68.0035 -67.5831 7.1612 0.0003 0.0012

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