GENERAL INFO

Title: 000023271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 6 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: -1756.86736554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0335 0.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8820 -141.7068 -128.6083 -23.9012 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1756.86731242 Eh
Zero-point correction 0.162413 Eh
Thermal correction to Energy 0.177286 Eh
Thermal correction to Enthalpy 0.178230 Eh
Thermal correction to Gibbs Free Energy 0.119885 Eh
Sum of electronic and zero-point Energies -1756.704900 Eh
Sum of electronic and thermal Energies -1756.690027 Eh
Sum of electronic and thermal Enthalpies -1756.689083 Eh
Sum of electronic and thermal Free Energies -1756.747427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0335 0.0335

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5817 -117.0077 -128.6077 38.8949 -0.0004 0.0011

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