GENERAL INFO

Title: 000298202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H2F10N2O2
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: -1791.12523984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0007 -0.1143 0.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0006 -174.3795 -152.1016 6.5029 -0.0072 0.1179

JOB |

Energies

Energy Value Units
SCF Done: -1791.12523735 Eh
Zero-point correction 0.146722 Eh
Thermal correction to Energy 0.171648 Eh
Thermal correction to Enthalpy 0.172592 Eh
Thermal correction to Gibbs Free Energy 0.088470 Eh
Sum of electronic and zero-point Energies -1790.978515 Eh
Sum of electronic and thermal Energies -1790.953589 Eh
Sum of electronic and thermal Enthalpies -1790.952645 Eh
Sum of electronic and thermal Free Energies -1791.036767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0001 0.1143 0.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7620 -174.6192 -152.0934 -6.3803 -0.0027 -0.0041

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