GENERAL INFO

Title: 000009961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -505.603493274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4337 -1.9225 -0.7141 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4262 -48.0136 -47.1772 3.5059 1.3503 -0.5360

JOB |

Energies

Energy Value Units
SCF Done: -505.603477392 Eh
Zero-point correction 0.099701 Eh
Thermal correction to Energy 0.107755 Eh
Thermal correction to Enthalpy 0.108699 Eh
Thermal correction to Gibbs Free Energy 0.066112 Eh
Sum of electronic and zero-point Energies -505.503776 Eh
Sum of electronic and thermal Energies -505.495722 Eh
Sum of electronic and thermal Enthalpies -505.494778 Eh
Sum of electronic and thermal Free Energies -505.537365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4562 -1.9874 0.2364 4.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0511 -48.0298 -46.8580 3.4245 -0.3897 -0.1383

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