GENERAL INFO

Title: 000080180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50812
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: -880.343040590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2032 0.8632 0.0121 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7721 -72.0215 -75.6499 0.7922 0.0808 0.0815

JOB |

Energies

Energy Value Units
SCF Done: -880.343002850 Eh
Zero-point correction 0.175898 Eh
Thermal correction to Energy 0.187741 Eh
Thermal correction to Enthalpy 0.188685 Eh
Thermal correction to Gibbs Free Energy 0.138110 Eh
Sum of electronic and zero-point Energies -880.167105 Eh
Sum of electronic and thermal Energies -880.155262 Eh
Sum of electronic and thermal Enthalpies -880.154318 Eh
Sum of electronic and thermal Free Energies -880.204893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2694 -0.5632 -0.0031 3.3176

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8915 -71.5418 -75.6527 -1.8466 -0.0024 0.0198

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