GENERAL INFO

Title: 000025312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 F 12 O 3
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: -1768.61729102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2882 0.7241 1.3180 4.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3114 -141.3253 -133.9961 -0.2069 2.8466 -1.2511

JOB |

Energies

Energy Value Units
SCF Done: -1768.61724570 Eh
Zero-point correction 0.159042 Eh
Thermal correction to Energy 0.183255 Eh
Thermal correction to Enthalpy 0.184200 Eh
Thermal correction to Gibbs Free Energy 0.102327 Eh
Sum of electronic and zero-point Energies -1768.458204 Eh
Sum of electronic and thermal Energies -1768.433990 Eh
Sum of electronic and thermal Enthalpies -1768.433046 Eh
Sum of electronic and thermal Free Energies -1768.514919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2640 0.1526 -1.5649 4.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7029 -139.6479 -135.7789 0.3280 1.9329 3.2151

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