GENERAL INFO

Title: 000184217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 4 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: -2524.61160628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8204 -0.5490 -3.0223 3.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2921 -128.3127 -132.1022 -0.2403 10.8577 3.1767

JOB |

Energies

Energy Value Units
SCF Done: -2524.61169944 Eh
Zero-point correction 0.141819 Eh
Thermal correction to Energy 0.160503 Eh
Thermal correction to Enthalpy 0.161448 Eh
Thermal correction to Gibbs Free Energy 0.092446 Eh
Sum of electronic and zero-point Energies -2524.469880 Eh
Sum of electronic and thermal Energies -2524.451196 Eh
Sum of electronic and thermal Enthalpies -2524.450252 Eh
Sum of electronic and thermal Free Energies -2524.519253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1836 1.6347 -2.3032 3.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1011 -127.0927 -135.5772 4.7015 -9.4508 0.9223

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