GENERAL INFO

Title: 000207952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -684.448922915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2703 -3.5210 0.9096 3.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3565 -67.2040 -66.0564 2.4220 -5.4873 1.1103

JOB |

Energies

Energy Value Units
SCF Done: -684.448938072 Eh
Zero-point correction 0.169135 Eh
Thermal correction to Energy 0.182083 Eh
Thermal correction to Enthalpy 0.183027 Eh
Thermal correction to Gibbs Free Energy 0.128735 Eh
Sum of electronic and zero-point Energies -684.279803 Eh
Sum of electronic and thermal Energies -684.266855 Eh
Sum of electronic and thermal Enthalpies -684.265911 Eh
Sum of electronic and thermal Free Energies -684.320203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5527 -0.7333 -0.3725 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0170 -58.7681 -66.6487 2.3697 -1.6357 4.3578

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