GENERAL INFO

Title: 000242735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10F3NO2
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: -890.801484013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0456 2.3246 -0.4372 4.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7861 -97.3324 -90.8770 7.1751 0.1834 0.9013

JOB |

Energies

Energy Value Units
SCF Done: -890.801453357 Eh
Zero-point correction 0.186917 Eh
Thermal correction to Energy 0.202723 Eh
Thermal correction to Enthalpy 0.203667 Eh
Thermal correction to Gibbs Free Energy 0.142369 Eh
Sum of electronic and zero-point Energies -890.614536 Eh
Sum of electronic and thermal Energies -890.598730 Eh
Sum of electronic and thermal Enthalpies -890.597786 Eh
Sum of electronic and thermal Free Energies -890.659084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0598 2.3309 0.2154 4.6863

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2438 -97.3803 -90.9154 -7.3552 -0.4720 -0.6492

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