GENERAL INFO

Title: 000230529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2O2
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: -1536.46309635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0004 -3.8989 3.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5195 -108.9544 -117.2979 -20.2623 0.0022 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1536.46309749 Eh
Zero-point correction 0.254786 Eh
Thermal correction to Energy 0.272859 Eh
Thermal correction to Enthalpy 0.273803 Eh
Thermal correction to Gibbs Free Energy 0.205948 Eh
Sum of electronic and zero-point Energies -1536.208312 Eh
Sum of electronic and thermal Energies -1536.190239 Eh
Sum of electronic and thermal Enthalpies -1536.189295 Eh
Sum of electronic and thermal Free Energies -1536.257149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 -3.8989 3.8989

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2237 -104.2449 -113.6463 -21.0312 0.0020 -0.0009

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