GENERAL INFO

Title: 000156579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 Cl 4 O 2
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: -2451.59192168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9260 -0.5107 -0.1053 1.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8805 -127.3546 -138.1463 -5.6645 0.3591 2.4639

JOB |

Energies

Energy Value Units
SCF Done: -2451.59187662 Eh
Zero-point correction 0.168186 Eh
Thermal correction to Energy 0.185987 Eh
Thermal correction to Enthalpy 0.186931 Eh
Thermal correction to Gibbs Free Energy 0.120370 Eh
Sum of electronic and zero-point Energies -2451.423691 Eh
Sum of electronic and thermal Energies -2451.405890 Eh
Sum of electronic and thermal Enthalpies -2451.404946 Eh
Sum of electronic and thermal Free Energies -2451.471506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 -0.6889 0.0273 1.0626

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9483 -124.7159 -138.6608 5.5204 1.2890 -0.4265

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