GENERAL INFO

Title: 000015064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 Cl 2 N 1 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: -1477.33434365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7722 1.2509 -0.5176 2.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9956 -119.0909 -103.9635 6.3079 -3.0838 -0.9735

JOB |

Energies

Energy Value Units
SCF Done: -1477.33431887 Eh
Zero-point correction 0.240823 Eh
Thermal correction to Energy 0.256923 Eh
Thermal correction to Enthalpy 0.257867 Eh
Thermal correction to Gibbs Free Energy 0.194500 Eh
Sum of electronic and zero-point Energies -1477.093495 Eh
Sum of electronic and thermal Energies -1477.077396 Eh
Sum of electronic and thermal Enthalpies -1477.076452 Eh
Sum of electronic and thermal Free Energies -1477.139819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8200 1.1917 0.4910 2.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6977 -119.7008 -104.0437 -6.1967 -3.2489 0.9583

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