GENERAL INFO

Title: 000276022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172928
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: -1566.12260790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5141 -4.0617 0.0018 5.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1828 -110.3463 -108.7113 -6.6661 0.0006 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1566.12260745 Eh
Zero-point correction 0.185585 Eh
Thermal correction to Energy 0.201936 Eh
Thermal correction to Enthalpy 0.202881 Eh
Thermal correction to Gibbs Free Energy 0.138587 Eh
Sum of electronic and zero-point Energies -1565.937023 Eh
Sum of electronic and thermal Energies -1565.920671 Eh
Sum of electronic and thermal Enthalpies -1565.919727 Eh
Sum of electronic and thermal Free Energies -1565.984021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5103 -4.0650 0.0001 5.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3127 -109.9357 -108.7113 -8.5237 0.0010 0.0008

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