GENERAL INFO

Title: 000294107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7F6NO2
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: -1264.35651602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9099 1.3420 1.0591 3.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1547 -115.6395 -122.8789 5.0722 -6.2699 -2.0466

JOB |

Energies

Energy Value Units
SCF Done: -1264.35653909 Eh
Zero-point correction 0.171811 Eh
Thermal correction to Energy 0.191095 Eh
Thermal correction to Enthalpy 0.192039 Eh
Thermal correction to Gibbs Free Energy 0.120928 Eh
Sum of electronic and zero-point Energies -1264.184728 Eh
Sum of electronic and thermal Energies -1264.165444 Eh
Sum of electronic and thermal Enthalpies -1264.164500 Eh
Sum of electronic and thermal Free Energies -1264.235611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8682 1.4449 -1.0369 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0242 -116.0673 -122.8050 -5.9695 -6.8054 1.9337

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