GENERAL INFO

Title: 000079179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -885.428588712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0192 0.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2582 -100.9502 -88.7927 24.6677 -0.0044 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -885.428569259 Eh
Zero-point correction 0.163487 Eh
Thermal correction to Energy 0.179344 Eh
Thermal correction to Enthalpy 0.180289 Eh
Thermal correction to Gibbs Free Energy 0.117933 Eh
Sum of electronic and zero-point Energies -885.265082 Eh
Sum of electronic and thermal Energies -885.249225 Eh
Sum of electronic and thermal Enthalpies -885.248281 Eh
Sum of electronic and thermal Free Energies -885.310636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 0.0192 0.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1524 -102.0560 -88.7871 23.8982 0.0044 -0.0024

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