GENERAL INFO

Title: 000056791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1261.66628132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4325 -1.7149 1.1847 4.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2832 -66.2636 -62.0802 1.1863 -0.7392 0.5458

JOB |

Energies

Energy Value Units
SCF Done: -1261.66623095 Eh
Zero-point correction 0.057923 Eh
Thermal correction to Energy 0.066205 Eh
Thermal correction to Enthalpy 0.067150 Eh
Thermal correction to Gibbs Free Energy 0.023129 Eh
Sum of electronic and zero-point Energies -1261.608308 Eh
Sum of electronic and thermal Energies -1261.600025 Eh
Sum of electronic and thermal Enthalpies -1261.599081 Eh
Sum of electronic and thermal Free Energies -1261.643102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5267 -1.6432 0.9946 4.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3826 -65.9731 -61.9209 1.5449 -0.2783 -0.1250

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