GENERAL INFO

Title: 000242751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F6NO2
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: -1266.82326813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8612 -3.0791 -0.2734 6.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7899 -133.2688 -122.0322 -7.6124 -1.0428 -0.4229

JOB |

Energies

Energy Value Units
SCF Done: -1266.82327588 Eh
Zero-point correction 0.218450 Eh
Thermal correction to Energy 0.239274 Eh
Thermal correction to Enthalpy 0.240219 Eh
Thermal correction to Gibbs Free Energy 0.165074 Eh
Sum of electronic and zero-point Energies -1266.604826 Eh
Sum of electronic and thermal Energies -1266.584002 Eh
Sum of electronic and thermal Enthalpies -1266.583057 Eh
Sum of electronic and thermal Free Energies -1266.658202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8987 -3.0190 0.0271 6.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2660 -133.3883 -122.1628 7.3680 -0.3152 1.2420

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