GENERAL INFO

Title: 000057553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35869
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: -1530.20252429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6587 -1.2192 -0.2443 3.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9775 -106.2051 -109.5198 0.8606 0.4056 1.6411

JOB |

Energies

Energy Value Units
SCF Done: -1530.20256800 Eh
Zero-point correction 0.210936 Eh
Thermal correction to Energy 0.226765 Eh
Thermal correction to Enthalpy 0.227709 Eh
Thermal correction to Gibbs Free Energy 0.164728 Eh
Sum of electronic and zero-point Energies -1529.991632 Eh
Sum of electronic and thermal Energies -1529.975803 Eh
Sum of electronic and thermal Enthalpies -1529.974859 Eh
Sum of electronic and thermal Free Energies -1530.037840 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6484 1.2133 -0.3865 3.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7066 -107.3135 -108.5983 1.0378 -1.1691 -2.2217

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