GENERAL INFO

Title: 000005729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 F 3 N 1 O 2
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: -890.808844331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7544 1.7108 -2.2151 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9378 -91.0048 -92.9928 0.6726 5.0158 -3.4533

JOB |

Energies

Energy Value Units
SCF Done: -890.808829605 Eh
Zero-point correction 0.187325 Eh
Thermal correction to Energy 0.202313 Eh
Thermal correction to Enthalpy 0.203257 Eh
Thermal correction to Gibbs Free Energy 0.144576 Eh
Sum of electronic and zero-point Energies -890.621504 Eh
Sum of electronic and thermal Energies -890.606516 Eh
Sum of electronic and thermal Enthalpies -890.605572 Eh
Sum of electronic and thermal Free Energies -890.664253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6490 -1.6838 2.4038 4.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1865 -91.3803 -93.2335 -1.0181 -4.8054 -3.2938

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