GENERAL INFO

Title: 000242748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11F4NO2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1029.23277514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1853 -0.8434 -0.3611 6.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3502 -101.8594 -104.7227 8.3798 0.4970 0.2120

JOB |

Energies

Energy Value Units
SCF Done: -1029.23277961 Eh
Zero-point correction 0.206975 Eh
Thermal correction to Energy 0.224730 Eh
Thermal correction to Enthalpy 0.225674 Eh
Thermal correction to Gibbs Free Energy 0.159689 Eh
Sum of electronic and zero-point Energies -1029.025805 Eh
Sum of electronic and thermal Energies -1029.008050 Eh
Sum of electronic and thermal Enthalpies -1029.007106 Eh
Sum of electronic and thermal Free Energies -1029.073090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1961 -0.8408 0.0349 6.2529

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0969 -101.9562 -104.8081 -7.9725 0.7918 0.1971

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