GENERAL INFO

Title: 000220633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H2F3NO2
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: -619.498924052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9307 0.1916 -0.0064 0.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9721 -49.9454 -49.9425 1.7000 -0.0607 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -619.498922598 Eh
Zero-point correction 0.055811 Eh
Thermal correction to Energy 0.063577 Eh
Thermal correction to Enthalpy 0.064521 Eh
Thermal correction to Gibbs Free Energy 0.022285 Eh
Sum of electronic and zero-point Energies -619.443112 Eh
Sum of electronic and thermal Energies -619.435346 Eh
Sum of electronic and thermal Enthalpies -619.434401 Eh
Sum of electronic and thermal Free Energies -619.476637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9318 -0.1861 -0.0025 0.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1387 -49.9324 -49.9423 1.6361 0.0057 0.0005

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