GENERAL INFO

Title: 000094431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 F 7 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: -1150.95677675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6215 -1.8747 0.0079 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4891 -94.1310 -96.8499 -3.5256 0.0313 -0.0140

JOB |

Energies

Energy Value Units
SCF Done: -1150.95677708 Eh
Zero-point correction 0.102789 Eh
Thermal correction to Energy 0.117405 Eh
Thermal correction to Enthalpy 0.118349 Eh
Thermal correction to Gibbs Free Energy 0.060395 Eh
Sum of electronic and zero-point Energies -1150.853988 Eh
Sum of electronic and thermal Energies -1150.839373 Eh
Sum of electronic and thermal Enthalpies -1150.838428 Eh
Sum of electronic and thermal Free Energies -1150.896382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6187 -1.8756 0.0062 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2635 -94.1721 -96.8500 -3.8566 0.0265 -0.0122

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