GENERAL INFO

Title: 000189233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 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: -1112.57103751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8964 -0.7819 0.0003 3.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8699 -52.0829 -55.9359 -0.8458 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1112.57103621 Eh
Zero-point correction 0.072589 Eh
Thermal correction to Energy 0.079126 Eh
Thermal correction to Enthalpy 0.080070 Eh
Thermal correction to Gibbs Free Energy 0.040981 Eh
Sum of electronic and zero-point Energies -1112.498447 Eh
Sum of electronic and thermal Energies -1112.491910 Eh
Sum of electronic and thermal Enthalpies -1112.490966 Eh
Sum of electronic and thermal Free Energies -1112.530055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1225 2.1199 0.0003 2.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5381 -51.6770 -55.9361 1.4527 0.0001 0.0005

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