GENERAL INFO

Title: 000239370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Cl6O
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: -3180.98108472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3543 -0.7199 -3.7817 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4437 -132.9392 -132.0721 0.8479 -9.9263 -1.7934

JOB |

Energies

Energy Value Units
SCF Done: -3180.98106037 Eh
Zero-point correction 0.128716 Eh
Thermal correction to Energy 0.145079 Eh
Thermal correction to Enthalpy 0.146024 Eh
Thermal correction to Gibbs Free Energy 0.083565 Eh
Sum of electronic and zero-point Energies -3180.852344 Eh
Sum of electronic and thermal Energies -3180.835981 Eh
Sum of electronic and thermal Enthalpies -3180.835037 Eh
Sum of electronic and thermal Free Energies -3180.897495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4748 0.9697 -3.9361 4.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1508 -133.2210 -126.1461 -0.9762 7.8641 1.7252

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