GENERAL INFO

Title: 000030125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 2 N 2 O 1
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: -1530.20904343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6370 0.4152 3.2449 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7947 -108.4550 -111.2640 2.3994 5.6077 -2.9886

JOB |

Energies

Energy Value Units
SCF Done: -1530.20900720 Eh
Zero-point correction 0.210067 Eh
Thermal correction to Energy 0.226098 Eh
Thermal correction to Enthalpy 0.227042 Eh
Thermal correction to Gibbs Free Energy 0.164667 Eh
Sum of electronic and zero-point Energies -1529.998940 Eh
Sum of electronic and thermal Energies -1529.982909 Eh
Sum of electronic and thermal Enthalpies -1529.981965 Eh
Sum of electronic and thermal Free Energies -1530.044340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7726 2.5876 1.5680 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4105 -110.3523 -109.7997 -6.8555 -2.7861 -3.3798

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