GENERAL INFO

Title: 000100265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 6 N 2 O 1
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: -1129.16056874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0395 0.8929 0.7622 3.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7926 -117.7456 -102.9490 1.5792 -0.8895 -1.2755

JOB |

Energies

Energy Value Units
SCF Done: -1129.16057680 Eh
Zero-point correction 0.147293 Eh
Thermal correction to Energy 0.164499 Eh
Thermal correction to Enthalpy 0.165443 Eh
Thermal correction to Gibbs Free Energy 0.098854 Eh
Sum of electronic and zero-point Energies -1129.013284 Eh
Sum of electronic and thermal Energies -1128.996078 Eh
Sum of electronic and thermal Enthalpies -1128.995134 Eh
Sum of electronic and thermal Free Energies -1129.061723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0259 0.9600 0.7347 3.2584

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5402 -117.8230 -103.1949 1.2157 -0.6832 -2.0063

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