GENERAL INFO

Title: 000240127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12Cl2O4
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: -1570.20988420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 6.1069 0.0088 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1631 -107.1087 -103.1685 0.0382 6.6101 -0.0563

JOB |

Energies

Energy Value Units
SCF Done: -1570.20991038 Eh
Zero-point correction 0.202158 Eh
Thermal correction to Energy 0.217497 Eh
Thermal correction to Enthalpy 0.218441 Eh
Thermal correction to Gibbs Free Energy 0.155780 Eh
Sum of electronic and zero-point Energies -1570.007752 Eh
Sum of electronic and thermal Energies -1569.992414 Eh
Sum of electronic and thermal Enthalpies -1569.991470 Eh
Sum of electronic and thermal Free Energies -1570.054131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1074 0.0123 -0.0047 6.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1443 -105.8960 -102.4347 0.0143 -0.0105 6.4568

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