GENERAL INFO

Title: 000212227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2O2
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: -1683.85631189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4873 -5.9891 -2.5047 6.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4879 -131.3086 -127.7096 -18.3057 3.6792 1.9559

JOB |

Energies

Energy Value Units
SCF Done: -1683.85621966 Eh
Zero-point correction 0.266882 Eh
Thermal correction to Energy 0.287408 Eh
Thermal correction to Enthalpy 0.288352 Eh
Thermal correction to Gibbs Free Energy 0.215072 Eh
Sum of electronic and zero-point Energies -1683.589338 Eh
Sum of electronic and thermal Energies -1683.568812 Eh
Sum of electronic and thermal Enthalpies -1683.567868 Eh
Sum of electronic and thermal Free Energies -1683.641148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6395 -5.5192 3.3933 6.5104

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3111 -133.6963 -127.7824 19.6089 0.0372 -0.3734

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