GENERAL INFO

Title: 000187350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1307.68361954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3159 -0.2730 0.0004 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6399 -77.4116 -91.0782 3.4059 0.0011 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1307.68356267 Eh
Zero-point correction 0.190012 Eh
Thermal correction to Energy 0.202285 Eh
Thermal correction to Enthalpy 0.203229 Eh
Thermal correction to Gibbs Free Energy 0.151285 Eh
Sum of electronic and zero-point Energies -1307.493551 Eh
Sum of electronic and thermal Energies -1307.481278 Eh
Sum of electronic and thermal Enthalpies -1307.480334 Eh
Sum of electronic and thermal Free Energies -1307.532278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2856 -0.5237 -0.0004 3.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7762 -77.1063 -91.0780 -2.3869 0.0009 -0.0004

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