GENERAL INFO

Title: 000090240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -939.228881554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3931 -0.5999 0.6376 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9346 -82.6732 -82.4835 2.0024 -1.9962 0.8560

JOB |

Energies

Energy Value Units
SCF Done: -939.228832414 Eh
Zero-point correction 0.178772 Eh
Thermal correction to Energy 0.189909 Eh
Thermal correction to Enthalpy 0.190854 Eh
Thermal correction to Gibbs Free Energy 0.139642 Eh
Sum of electronic and zero-point Energies -939.050061 Eh
Sum of electronic and thermal Energies -939.038923 Eh
Sum of electronic and thermal Enthalpies -939.037979 Eh
Sum of electronic and thermal Free Energies -939.089191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0408 1.2733 -0.0314 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5711 -80.8197 -81.7299 2.8627 0.1513 0.1023

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