GENERAL INFO

Title: 000009788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 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: -427.103744056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1801 2.0745 1.9773 3.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3408 -36.2117 -33.7892 -2.5489 0.5169 -1.1778

JOB |

Energies

Energy Value Units
SCF Done: -427.103746109 Eh
Zero-point correction 0.044297 Eh
Thermal correction to Energy 0.050215 Eh
Thermal correction to Enthalpy 0.051159 Eh
Thermal correction to Gibbs Free Energy 0.013218 Eh
Sum of electronic and zero-point Energies -427.059449 Eh
Sum of electronic and thermal Energies -427.053531 Eh
Sum of electronic and thermal Enthalpies -427.052587 Eh
Sum of electronic and thermal Free Energies -427.090528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4800 -1.8385 -1.8534 3.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2327 -37.0454 -33.5323 0.9921 -0.4473 -0.3591

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