GENERAL INFO

Title: 000091705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 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: -2300.14643530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 -1.0020 -1.8429 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8020 -126.2143 -116.6073 -0.2222 -8.1303 0.2621

JOB |

Energies

Energy Value Units
SCF Done: -2300.14642615 Eh
Zero-point correction 0.139122 Eh
Thermal correction to Energy 0.152722 Eh
Thermal correction to Enthalpy 0.153666 Eh
Thermal correction to Gibbs Free Energy 0.097082 Eh
Sum of electronic and zero-point Energies -2300.007304 Eh
Sum of electronic and thermal Energies -2299.993704 Eh
Sum of electronic and thermal Enthalpies -2299.992760 Eh
Sum of electronic and thermal Free Energies -2300.049344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2008 0.9614 1.8820 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8322 -125.9931 -114.8190 0.2242 8.3735 0.4235

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