GENERAL INFO

Title: 000229756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6F6N2O2
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: -1090.15922528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 1.6017 -0.0012 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8869 -90.9727 -89.7675 -0.0031 10.5459 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -1090.15921970 Eh
Zero-point correction 0.134852 Eh
Thermal correction to Energy 0.151030 Eh
Thermal correction to Enthalpy 0.151974 Eh
Thermal correction to Gibbs Free Energy 0.086703 Eh
Sum of electronic and zero-point Energies -1090.024368 Eh
Sum of electronic and thermal Energies -1090.008190 Eh
Sum of electronic and thermal Enthalpies -1090.007246 Eh
Sum of electronic and thermal Free Energies -1090.072517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 1.6016 0.0006 1.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6514 -90.6868 -90.0031 0.0004 10.8526 -0.0011

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