GENERAL INFO

Title: 000107341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85133
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: -864.320674121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0834 0.7860 0.1432 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8466 -71.2246 -70.6836 6.1053 0.5692 3.2696

JOB |

Energies

Energy Value Units
SCF Done: -864.320671314 Eh
Zero-point correction 0.188745 Eh
Thermal correction to Energy 0.200370 Eh
Thermal correction to Enthalpy 0.201314 Eh
Thermal correction to Gibbs Free Energy 0.150381 Eh
Sum of electronic and zero-point Energies -864.131927 Eh
Sum of electronic and thermal Energies -864.120301 Eh
Sum of electronic and thermal Enthalpies -864.119357 Eh
Sum of electronic and thermal Free Energies -864.170290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0596 0.4608 -0.7566 3.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4034 -68.1690 -73.4553 3.5436 -5.0840 -1.6024

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