GENERAL INFO

Title: 000233962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl2O2
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: -1417.50355936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5594 0.7179 -0.5387 1.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2619 -88.5118 -90.1598 5.9104 4.9757 -0.6023

JOB |

Energies

Energy Value Units
SCF Done: -1417.50352263 Eh
Zero-point correction 0.150835 Eh
Thermal correction to Energy 0.162428 Eh
Thermal correction to Enthalpy 0.163372 Eh
Thermal correction to Gibbs Free Energy 0.111720 Eh
Sum of electronic and zero-point Energies -1417.352687 Eh
Sum of electronic and thermal Energies -1417.341095 Eh
Sum of electronic and thermal Enthalpies -1417.340150 Eh
Sum of electronic and thermal Free Energies -1417.391802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5992 0.3357 0.7539 1.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0674 -86.9755 -89.5949 -5.3396 2.9891 0.1485

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