GENERAL INFO

Title: 000095211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -660.058404609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0603 -1.0085 1.8232 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7770 -60.5371 -55.5530 5.9199 1.0559 2.3481

JOB |

Energies

Energy Value Units
SCF Done: -660.058414516 Eh
Zero-point correction 0.108453 Eh
Thermal correction to Energy 0.119260 Eh
Thermal correction to Enthalpy 0.120204 Eh
Thermal correction to Gibbs Free Energy 0.069968 Eh
Sum of electronic and zero-point Energies -659.949961 Eh
Sum of electronic and thermal Energies -659.939155 Eh
Sum of electronic and thermal Enthalpies -659.938210 Eh
Sum of electronic and thermal Free Energies -659.988446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0390 -1.0752 -1.8090 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6900 -60.8415 -55.4031 -5.9891 1.1657 -2.3151

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