GENERAL INFO

Title: 000094610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 3 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: -1941.61496174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8984 3.8164 0.2409 4.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4810 -133.0241 -153.1300 -10.2993 -1.6442 0.5118

JOB |

Energies

Energy Value Units
SCF Done: -1941.61492546 Eh
Zero-point correction 0.129867 Eh
Thermal correction to Energy 0.157010 Eh
Thermal correction to Enthalpy 0.157954 Eh
Thermal correction to Gibbs Free Energy 0.067016 Eh
Sum of electronic and zero-point Energies -1941.485058 Eh
Sum of electronic and thermal Energies -1941.457915 Eh
Sum of electronic and thermal Enthalpies -1941.456971 Eh
Sum of electronic and thermal Free Energies -1941.547909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4661 -3.4804 -0.1879 4.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6373 -130.8326 -152.9440 -6.8579 0.7349 2.3592

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