GENERAL INFO

Title: 000294202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9F6NO2
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: -1227.52071151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1368 1.0040 0.3975 9.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3340 -113.4272 -117.3303 0.5215 1.1091 -1.5742

JOB |

Energies

Energy Value Units
SCF Done: -1227.52068731 Eh
Zero-point correction 0.188372 Eh
Thermal correction to Energy 0.207559 Eh
Thermal correction to Enthalpy 0.208503 Eh
Thermal correction to Gibbs Free Energy 0.138238 Eh
Sum of electronic and zero-point Energies -1227.332315 Eh
Sum of electronic and thermal Energies -1227.313128 Eh
Sum of electronic and thermal Enthalpies -1227.312184 Eh
Sum of electronic and thermal Free Energies -1227.382449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1238 0.8924 -0.7800 9.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2524 -112.9969 -117.8685 -0.4822 0.7233 0.4837

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