GENERAL INFO

Title: 000081365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1453.64085069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.2011 0.0030 0.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0618 -76.5131 -83.9970 0.0080 -11.0543 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1453.64086507 Eh
Zero-point correction 0.138634 Eh
Thermal correction to Energy 0.152551 Eh
Thermal correction to Enthalpy 0.153495 Eh
Thermal correction to Gibbs Free Energy 0.091283 Eh
Sum of electronic and zero-point Energies -1453.502232 Eh
Sum of electronic and thermal Energies -1453.488314 Eh
Sum of electronic and thermal Enthalpies -1453.487370 Eh
Sum of electronic and thermal Free Energies -1453.549582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.2012 -0.0030 0.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2384 -76.6006 -84.8204 -0.0098 12.3638 0.0031

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