GENERAL INFO

Title: 000187987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Cl 2 N 2 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: -1681.55005335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1497 -1.1460 -0.0747 7.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8276 -133.1343 -123.6066 7.2045 0.1862 4.4153

JOB |

Energies

Energy Value Units
SCF Done: -1681.55001727 Eh
Zero-point correction 0.230362 Eh
Thermal correction to Energy 0.246858 Eh
Thermal correction to Enthalpy 0.247802 Eh
Thermal correction to Gibbs Free Energy 0.184235 Eh
Sum of electronic and zero-point Energies -1681.319655 Eh
Sum of electronic and thermal Energies -1681.303159 Eh
Sum of electronic and thermal Enthalpies -1681.302215 Eh
Sum of electronic and thermal Free Energies -1681.365782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1893 -0.8581 0.1337 7.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3832 -132.2096 -123.7687 -6.8712 -0.0068 -4.4690

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