GENERAL INFO

Title: 000045260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28287
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: -693.953720574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 0.4632 0.0074 0.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3430 -64.9584 -62.2629 -0.0099 15.8983 0.0601

JOB |

Energies

Energy Value Units
SCF Done: -693.953719274 Eh
Zero-point correction 0.113844 Eh
Thermal correction to Energy 0.124639 Eh
Thermal correction to Enthalpy 0.125583 Eh
Thermal correction to Gibbs Free Energy 0.074794 Eh
Sum of electronic and zero-point Energies -693.839876 Eh
Sum of electronic and thermal Energies -693.829080 Eh
Sum of electronic and thermal Enthalpies -693.828136 Eh
Sum of electronic and thermal Free Energies -693.878926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 -0.4631 -0.0128 0.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6038 -65.1795 -62.0013 0.1926 -15.8860 0.0194

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