GENERAL INFO

Title: 000207526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 F 6 N 1 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: -1191.61245927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0469 -2.2558 -3.0745 5.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4469 -111.6306 -114.4421 1.3018 5.6519 1.1301

JOB |

Energies

Energy Value Units
SCF Done: -1191.61246117 Eh
Zero-point correction 0.214455 Eh
Thermal correction to Energy 0.233234 Eh
Thermal correction to Enthalpy 0.234178 Eh
Thermal correction to Gibbs Free Energy 0.166274 Eh
Sum of electronic and zero-point Energies -1191.398006 Eh
Sum of electronic and thermal Energies -1191.379227 Eh
Sum of electronic and thermal Enthalpies -1191.378283 Eh
Sum of electronic and thermal Free Energies -1191.446187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0933 -1.9449 3.2213 5.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2752 -111.9547 -113.9061 -0.4333 5.2134 -1.3596

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