GENERAL INFO

Title: 000293512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11F6NO3
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: -1341.93662500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1031 -4.8607 -1.5367 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0184 -119.2108 -131.0994 -3.9553 -4.7790 3.9605

JOB |

Energies

Energy Value Units
SCF Done: -1341.93661812 Eh
Zero-point correction 0.222027 Eh
Thermal correction to Energy 0.243747 Eh
Thermal correction to Enthalpy 0.244691 Eh
Thermal correction to Gibbs Free Energy 0.170553 Eh
Sum of electronic and zero-point Energies -1341.714592 Eh
Sum of electronic and thermal Energies -1341.692871 Eh
Sum of electronic and thermal Enthalpies -1341.691927 Eh
Sum of electronic and thermal Free Energies -1341.766065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0217 4.9286 -1.3066 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3341 -118.1577 -131.2610 -3.9391 5.1282 -3.5391

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