GENERAL INFO

Title: 000166837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 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: -864.316959397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9731 0.3634 -0.1160 4.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3214 -65.5891 -77.1348 0.1009 -0.4942 -2.3442

JOB |

Energies

Energy Value Units
SCF Done: -864.316953914 Eh
Zero-point correction 0.188699 Eh
Thermal correction to Energy 0.200096 Eh
Thermal correction to Enthalpy 0.201041 Eh
Thermal correction to Gibbs Free Energy 0.150759 Eh
Sum of electronic and zero-point Energies -864.128255 Eh
Sum of electronic and thermal Energies -864.116858 Eh
Sum of electronic and thermal Enthalpies -864.115913 Eh
Sum of electronic and thermal Free Energies -864.166195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9677 0.4445 -0.0555 4.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0722 -65.4789 -77.1961 0.0420 -0.5621 2.0899

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