GENERAL INFO

Title: 000276031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2N2O2
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: -1566.11964147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1602 -2.9045 0.0004 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9444 -103.9877 -108.7204 -9.6238 -0.0025 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1566.11963793 Eh
Zero-point correction 0.185683 Eh
Thermal correction to Energy 0.201107 Eh
Thermal correction to Enthalpy 0.202051 Eh
Thermal correction to Gibbs Free Energy 0.140906 Eh
Sum of electronic and zero-point Energies -1565.933955 Eh
Sum of electronic and thermal Energies -1565.918531 Eh
Sum of electronic and thermal Enthalpies -1565.917587 Eh
Sum of electronic and thermal Free Energies -1565.978732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1394 2.9342 0.0000 5.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5125 -104.2052 -108.7203 10.9993 0.0040 -0.0018

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