GENERAL INFO

Title: 000097989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 F 7 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: -1081.07345280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6235 4.3434 0.4610 4.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9439 -85.0540 -88.3502 -5.7746 1.2284 1.9369

JOB |

Energies

Energy Value Units
SCF Done: -1081.07341641 Eh
Zero-point correction 0.134735 Eh
Thermal correction to Energy 0.151151 Eh
Thermal correction to Enthalpy 0.152096 Eh
Thermal correction to Gibbs Free Energy 0.089842 Eh
Sum of electronic and zero-point Energies -1080.938681 Eh
Sum of electronic and thermal Energies -1080.922265 Eh
Sum of electronic and thermal Enthalpies -1080.921321 Eh
Sum of electronic and thermal Free Energies -1080.983574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7091 -4.2740 0.7253 4.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7966 -84.4897 -89.2583 4.8912 -2.4852 0.8806

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