GENERAL INFO

Title: 000082133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 2 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: -2522.23759546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7304 -0.3937 0.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8819 -132.5501 -131.5553 -0.0015 0.0024 -2.6052

JOB |

Energies

Energy Value Units
SCF Done: -2522.23758646 Eh
Zero-point correction 0.096226 Eh
Thermal correction to Energy 0.113939 Eh
Thermal correction to Enthalpy 0.114884 Eh
Thermal correction to Gibbs Free Energy 0.045952 Eh
Sum of electronic and zero-point Energies -2522.141361 Eh
Sum of electronic and thermal Energies -2522.123647 Eh
Sum of electronic and thermal Enthalpies -2522.122703 Eh
Sum of electronic and thermal Free Energies -2522.191634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7095 0.4306 0.8300

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8820 -132.5039 -132.0199 0.0012 -0.0018 -2.8713

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