GENERAL INFO

Title: 000031154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 2 N 2 O 2
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: -1453.21342284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0098 -2.3300 2.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9212 -89.0696 -106.0083 -3.6853 0.0131 -0.0796

JOB |

Energies

Energy Value Units
SCF Done: -1453.21346969 Eh
Zero-point correction 0.193909 Eh
Thermal correction to Energy 0.208958 Eh
Thermal correction to Enthalpy 0.209902 Eh
Thermal correction to Gibbs Free Energy 0.146806 Eh
Sum of electronic and zero-point Energies -1453.019561 Eh
Sum of electronic and thermal Energies -1453.004512 Eh
Sum of electronic and thermal Enthalpies -1453.003568 Eh
Sum of electronic and thermal Free Energies -1453.066663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 2.3303 0.0010 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6872 -109.1257 -88.3023 0.0037 -2.7813 -0.0035

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