GENERAL INFO

Title: 000151973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 2 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: -1223.62675413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0722 -1.7612 -0.0008 4.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7667 -56.2963 -57.2949 -2.9917 0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1223.62676552 Eh
Zero-point correction 0.053447 Eh
Thermal correction to Energy 0.060707 Eh
Thermal correction to Enthalpy 0.061651 Eh
Thermal correction to Gibbs Free Energy 0.020535 Eh
Sum of electronic and zero-point Energies -1223.573319 Eh
Sum of electronic and thermal Energies -1223.566059 Eh
Sum of electronic and thermal Enthalpies -1223.565115 Eh
Sum of electronic and thermal Free Energies -1223.606231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1737 -1.5043 0.0008 4.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1768 -55.7963 -57.2946 4.4452 0.0018 -0.0008

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