GENERAL INFO

Title: 000176660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 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: -1758.07630464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7375 -0.7767 0.0442 1.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4790 -118.3645 -129.8102 -14.2686 0.2110 -0.4165

JOB |

Energies

Energy Value Units
SCF Done: -1758.07629781 Eh
Zero-point correction 0.185352 Eh
Thermal correction to Energy 0.202833 Eh
Thermal correction to Enthalpy 0.203777 Eh
Thermal correction to Gibbs Free Energy 0.138371 Eh
Sum of electronic and zero-point Energies -1757.890946 Eh
Sum of electronic and thermal Energies -1757.873465 Eh
Sum of electronic and thermal Enthalpies -1757.872520 Eh
Sum of electronic and thermal Free Energies -1757.937927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7300 0.7943 0.0065 1.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7588 -118.2440 -129.8224 -14.3380 -0.0524 -0.0053

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