GENERAL INFO

Title: 000023536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -785.838478975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9065 -1.2229 -0.0012 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1312 -52.8957 -64.9630 2.0043 -0.0053 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -785.838455802 Eh
Zero-point correction 0.132694 Eh
Thermal correction to Energy 0.141672 Eh
Thermal correction to Enthalpy 0.142616 Eh
Thermal correction to Gibbs Free Energy 0.098952 Eh
Sum of electronic and zero-point Energies -785.705762 Eh
Sum of electronic and thermal Energies -785.696784 Eh
Sum of electronic and thermal Enthalpies -785.695840 Eh
Sum of electronic and thermal Free Energies -785.739504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0028 0.8565 -0.0012 4.0934

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7764 -52.4651 -64.9621 1.6196 0.0058 0.0001

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