GENERAL INFO

Title: 000030668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20675
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: -1530.21055425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7821 3.2521 3.1338 4.8552

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1335 -101.6737 -110.4658 0.0777 0.1895 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1530.21053315 Eh
Zero-point correction 0.210708 Eh
Thermal correction to Energy 0.226556 Eh
Thermal correction to Enthalpy 0.227500 Eh
Thermal correction to Gibbs Free Energy 0.165678 Eh
Sum of electronic and zero-point Energies -1529.999825 Eh
Sum of electronic and thermal Energies -1529.983978 Eh
Sum of electronic and thermal Enthalpies -1529.983033 Eh
Sum of electronic and thermal Free Energies -1530.044856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0758 -2.3157 -3.7286 4.8553

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4279 -101.9309 -109.6039 -0.4348 1.0008 2.8437

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