GENERAL INFO

Title: 000108657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 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: -880.332563299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2985 -1.0084 -0.6073 1.7527

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7131 -73.9749 -74.9858 1.0933 -2.0935 -1.0537

JOB |

Energies

Energy Value Units
SCF Done: -880.332566551 Eh
Zero-point correction 0.176073 Eh
Thermal correction to Energy 0.187255 Eh
Thermal correction to Enthalpy 0.188200 Eh
Thermal correction to Gibbs Free Energy 0.139366 Eh
Sum of electronic and zero-point Energies -880.156494 Eh
Sum of electronic and thermal Energies -880.145311 Eh
Sum of electronic and thermal Enthalpies -880.144367 Eh
Sum of electronic and thermal Free Energies -880.193201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1103 -1.2240 0.5851 1.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2064 -73.1855 -75.0428 2.1942 -1.8999 0.5801

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