GENERAL INFO

Title: 000250198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2N2O2
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: -1643.46619035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.2623 -0.0020 2.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9071 -113.1774 -117.9717 -0.0036 -13.2744 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1643.46620781 Eh
Zero-point correction 0.224514 Eh
Thermal correction to Energy 0.240982 Eh
Thermal correction to Enthalpy 0.241926 Eh
Thermal correction to Gibbs Free Energy 0.176471 Eh
Sum of electronic and zero-point Energies -1643.241694 Eh
Sum of electronic and thermal Energies -1643.225226 Eh
Sum of electronic and thermal Enthalpies -1643.224281 Eh
Sum of electronic and thermal Free Energies -1643.289737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -2.2624 0.0028 2.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4405 -115.6773 -117.4384 -0.0003 -12.8980 -0.0010

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