GENERAL INFO

Title: 000212162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14Cl2N2O2
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: -1606.54839274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5498 -2.9635 -1.1132 3.2131

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9121 -117.1819 -119.0003 -7.7646 6.1879 -0.2183

JOB |

Energies

Energy Value Units
SCF Done: -1606.54834904 Eh
Zero-point correction 0.236035 Eh
Thermal correction to Energy 0.255059 Eh
Thermal correction to Enthalpy 0.256003 Eh
Thermal correction to Gibbs Free Energy 0.185147 Eh
Sum of electronic and zero-point Energies -1606.312314 Eh
Sum of electronic and thermal Energies -1606.293290 Eh
Sum of electronic and thermal Enthalpies -1606.292346 Eh
Sum of electronic and thermal Free Energies -1606.363202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6394 2.1972 2.2557 3.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5171 -119.5950 -116.7137 3.1778 -9.8011 -0.1974

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