GENERAL INFO

Title: 000096334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1452.40254416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0027 -2.0452 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8741 -88.6609 -84.3118 -3.8699 -0.0026 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1452.40255753 Eh
Zero-point correction 0.114100 Eh
Thermal correction to Energy 0.127258 Eh
Thermal correction to Enthalpy 0.128202 Eh
Thermal correction to Gibbs Free Energy 0.072399 Eh
Sum of electronic and zero-point Energies -1452.288457 Eh
Sum of electronic and thermal Energies -1452.275300 Eh
Sum of electronic and thermal Enthalpies -1452.274355 Eh
Sum of electronic and thermal Free Energies -1452.330159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0045 2.0452 2.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6243 -88.9111 -84.5123 2.4943 0.0034 -0.0058

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