GENERAL INFO

Title: 000057554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 2 N 2 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: -1608.71369642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9774 -1.2089 -0.1440 4.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3032 -119.1062 -122.7326 0.6401 1.1671 0.6336

JOB |

Energies

Energy Value Units
SCF Done: -1608.71376191 Eh
Zero-point correction 0.265621 Eh
Thermal correction to Energy 0.284497 Eh
Thermal correction to Enthalpy 0.285442 Eh
Thermal correction to Gibbs Free Energy 0.215777 Eh
Sum of electronic and zero-point Energies -1608.448140 Eh
Sum of electronic and thermal Energies -1608.429264 Eh
Sum of electronic and thermal Enthalpies -1608.428320 Eh
Sum of electronic and thermal Free Energies -1608.497985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9656 1.1742 -0.4488 4.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7113 -120.3327 -121.8195 0.1629 -1.9692 -1.7715

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