GENERAL INFO

Title: 000087706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 2 N 1 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: -1629.80931037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7061 -0.6216 -0.4805 1.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5657 -113.7641 -131.9938 11.9286 3.1796 3.9221

JOB |

Energies

Energy Value Units
SCF Done: -1629.80927378 Eh
Zero-point correction 0.277165 Eh
Thermal correction to Energy 0.297033 Eh
Thermal correction to Enthalpy 0.297977 Eh
Thermal correction to Gibbs Free Energy 0.225415 Eh
Sum of electronic and zero-point Energies -1629.532109 Eh
Sum of electronic and thermal Energies -1629.512241 Eh
Sum of electronic and thermal Enthalpies -1629.511296 Eh
Sum of electronic and thermal Free Energies -1629.583859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6335 -0.2133 -0.8180 1.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6986 -123.9270 -121.9572 9.4651 8.0746 10.0811

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