GENERAL INFO

Title: 000073945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 2 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: -693.932815008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 5.4802 0.0293 5.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9475 -60.8708 -68.3620 0.0014 0.0007 -5.5783

JOB |

Energies

Energy Value Units
SCF Done: -693.932814931 Eh
Zero-point correction 0.111311 Eh
Thermal correction to Energy 0.122903 Eh
Thermal correction to Enthalpy 0.123847 Eh
Thermal correction to Gibbs Free Energy 0.072649 Eh
Sum of electronic and zero-point Energies -693.821504 Eh
Sum of electronic and thermal Energies -693.809912 Eh
Sum of electronic and thermal Enthalpies -693.808968 Eh
Sum of electronic and thermal Free Energies -693.860166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.4772 0.1841 5.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9476 -60.8748 -68.6719 -0.0012 -0.0012 -5.3753

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