GENERAL INFO

Title: 000192293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -999.635608286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8905 1.1766 -0.6125 1.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1944 -101.2522 -106.7818 7.4276 3.2222 4.1037

JOB |

Energies

Energy Value Units
SCF Done: -999.635591786 Eh
Zero-point correction 0.182922 Eh
Thermal correction to Energy 0.198713 Eh
Thermal correction to Enthalpy 0.199657 Eh
Thermal correction to Gibbs Free Energy 0.139341 Eh
Sum of electronic and zero-point Energies -999.452670 Eh
Sum of electronic and thermal Energies -999.436879 Eh
Sum of electronic and thermal Enthalpies -999.435934 Eh
Sum of electronic and thermal Free Energies -999.496250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8767 -0.8102 -1.0621 1.5978

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3657 -99.1497 -109.0890 7.9198 0.0701 -0.5734

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