GENERAL INFO

Title: 000247003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2O2
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: -1457.93583682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 -3.5928 0.8914 3.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1775 -92.4683 -96.5587 -5.1315 2.2891 2.2994

JOB |

Energies

Energy Value Units
SCF Done: -1457.93582236 Eh
Zero-point correction 0.199660 Eh
Thermal correction to Energy 0.214280 Eh
Thermal correction to Enthalpy 0.215225 Eh
Thermal correction to Gibbs Free Energy 0.154280 Eh
Sum of electronic and zero-point Energies -1457.736163 Eh
Sum of electronic and thermal Energies -1457.721542 Eh
Sum of electronic and thermal Enthalpies -1457.720598 Eh
Sum of electronic and thermal Free Energies -1457.781543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5595 3.6762 0.4264 3.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3445 -91.3655 -96.1018 -4.3264 -2.3343 -2.7889

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