GENERAL INFO

Title: 000276078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8F4O4
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: -1008.74383112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.1714 1.8250 1.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6021 -98.8594 -98.4977 -0.0027 0.0022 -2.7284

JOB |

Energies

Energy Value Units
SCF Done: -1008.74388512 Eh
Zero-point correction 0.160012 Eh
Thermal correction to Energy 0.174576 Eh
Thermal correction to Enthalpy 0.175520 Eh
Thermal correction to Gibbs Free Energy 0.117047 Eh
Sum of electronic and zero-point Energies -1008.583873 Eh
Sum of electronic and thermal Energies -1008.569309 Eh
Sum of electronic and thermal Enthalpies -1008.568365 Eh
Sum of electronic and thermal Free Energies -1008.626838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.0531 -1.5000 1.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5996 -95.7010 -100.5987 0.0022 0.0011 1.0972

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