GENERAL INFO

Title: 000268362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6F7NO4
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: -1323.45448228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8870 -1.7282 1.4687 2.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9018 -96.9557 -116.4247 -6.8564 0.6080 0.1977

JOB |

Energies

Energy Value Units
SCF Done: -1323.45444532 Eh
Zero-point correction 0.141697 Eh
Thermal correction to Energy 0.161486 Eh
Thermal correction to Enthalpy 0.162430 Eh
Thermal correction to Gibbs Free Energy 0.089727 Eh
Sum of electronic and zero-point Energies -1323.312748 Eh
Sum of electronic and thermal Energies -1323.292959 Eh
Sum of electronic and thermal Enthalpies -1323.292015 Eh
Sum of electronic and thermal Free Energies -1323.364718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2783 0.6395 -1.9714 2.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4939 -100.1232 -112.5691 0.1134 -0.6681 -8.2611

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