GENERAL INFO

Title: 000144199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 F 6 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: -1093.01562149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 2.6000 -0.0022 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2071 -78.4459 -88.6344 -0.0019 -6.8494 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1093.01562095 Eh
Zero-point correction 0.124961 Eh
Thermal correction to Energy 0.139936 Eh
Thermal correction to Enthalpy 0.140880 Eh
Thermal correction to Gibbs Free Energy 0.082859 Eh
Sum of electronic and zero-point Energies -1092.890660 Eh
Sum of electronic and thermal Energies -1092.875685 Eh
Sum of electronic and thermal Enthalpies -1092.874741 Eh
Sum of electronic and thermal Free Energies -1092.932762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -2.6000 0.0007 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1921 -78.3797 -88.6494 -0.0024 6.8598 0.0067

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