GENERAL INFO

Title: 000112235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 F 13 O 4
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: -1902.37011049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4605 -0.9169 -2.5076 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9837 -141.5781 -137.8277 -5.0925 -10.1759 7.3288

JOB |

Energies

Energy Value Units
SCF Done: -1902.37014179 Eh
Zero-point correction 0.102404 Eh
Thermal correction to Energy 0.127607 Eh
Thermal correction to Enthalpy 0.128552 Eh
Thermal correction to Gibbs Free Energy 0.042724 Eh
Sum of electronic and zero-point Energies -1902.267738 Eh
Sum of electronic and thermal Energies -1902.242534 Eh
Sum of electronic and thermal Enthalpies -1902.241590 Eh
Sum of electronic and thermal Free Energies -1902.327418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6510 -0.1498 2.6257 2.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6422 -144.9558 -132.7455 2.0326 -10.4533 -6.1147

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