GENERAL INFO

Title: 000006422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 F 3 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: -526.265026575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5892 1.5903 0.0052 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.6286 -42.3018 -38.1540 5.2127 0.0123 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -526.265018812 Eh
Zero-point correction 0.035456 Eh
Thermal correction to Energy 0.041152 Eh
Thermal correction to Enthalpy 0.042097 Eh
Thermal correction to Gibbs Free Energy 0.005656 Eh
Sum of electronic and zero-point Energies -526.229563 Eh
Sum of electronic and thermal Energies -526.223866 Eh
Sum of electronic and thermal Enthalpies -526.222922 Eh
Sum of electronic and thermal Free Energies -526.259363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6778 1.4360 -0.0018 3.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.8814 -42.9441 -38.1541 4.5960 0.0030 0.0015

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