GENERAL INFO

Title: 000095744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 2 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: -467.532098144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0655 -4.4589 -1.1885 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9297 -38.3837 -41.2867 6.5440 -2.3229 -1.4430

JOB |

Energies

Energy Value Units
SCF Done: -467.532111812 Eh
Zero-point correction 0.093299 Eh
Thermal correction to Energy 0.101741 Eh
Thermal correction to Enthalpy 0.102685 Eh
Thermal correction to Gibbs Free Energy 0.059745 Eh
Sum of electronic and zero-point Energies -467.438813 Eh
Sum of electronic and thermal Energies -467.430371 Eh
Sum of electronic and thermal Enthalpies -467.429426 Eh
Sum of electronic and thermal Free Energies -467.472367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1027 4.3416 -1.5131 5.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4952 -38.6409 -41.6242 6.6726 1.9505 1.0027

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