GENERAL INFO

Title: 000117042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 F 3 N 3 O 3
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: -1114.49269027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7846 -2.5699 0.5132 4.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9918 -105.1544 -113.2402 15.2990 2.4429 5.1970

JOB |

Energies

Energy Value Units
SCF Done: -1114.49267146 Eh
Zero-point correction 0.230218 Eh
Thermal correction to Energy 0.249507 Eh
Thermal correction to Enthalpy 0.250451 Eh
Thermal correction to Gibbs Free Energy 0.181329 Eh
Sum of electronic and zero-point Energies -1114.262453 Eh
Sum of electronic and thermal Energies -1114.243165 Eh
Sum of electronic and thermal Enthalpies -1114.242221 Eh
Sum of electronic and thermal Free Energies -1114.311342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6442 2.6622 -0.9096 4.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7530 -105.4125 -114.7309 -18.7771 0.9607 4.6011

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