GENERAL INFO

Title: 000201435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 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: -1590.56672863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7446 -1.4837 -0.6471 4.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0601 -105.1301 -130.6665 -1.2667 -2.1945 10.2340

JOB |

Energies

Energy Value Units
SCF Done: -1590.56670616 Eh
Zero-point correction 0.249779 Eh
Thermal correction to Energy 0.267780 Eh
Thermal correction to Enthalpy 0.268724 Eh
Thermal correction to Gibbs Free Energy 0.201618 Eh
Sum of electronic and zero-point Energies -1590.316927 Eh
Sum of electronic and thermal Energies -1590.298926 Eh
Sum of electronic and thermal Enthalpies -1590.297982 Eh
Sum of electronic and thermal Free Energies -1590.365088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6477 -0.3599 -1.7907 4.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2156 -133.6115 -102.3512 -0.9728 1.3508 -5.0244

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