GENERAL INFO

Title: 000164318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1514.21348726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7658 1.1398 -0.9112 3.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4293 -113.4019 -107.8558 -4.2969 -2.9596 -0.9928

JOB |

Energies

Energy Value Units
SCF Done: -1514.21346794 Eh
Zero-point correction 0.221294 Eh
Thermal correction to Energy 0.237819 Eh
Thermal correction to Enthalpy 0.238763 Eh
Thermal correction to Gibbs Free Energy 0.175407 Eh
Sum of electronic and zero-point Energies -1513.992174 Eh
Sum of electronic and thermal Energies -1513.975649 Eh
Sum of electronic and thermal Enthalpies -1513.974705 Eh
Sum of electronic and thermal Free Energies -1514.038061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8718 0.8916 0.8590 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7068 -113.2664 -108.1337 4.6334 -2.9930 0.4106

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