GENERAL INFO

Title: 000004652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 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: -1013.43426244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0711 0.5422 -0.9093 3.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1471 -79.9199 -83.1584 2.8407 2.8637 0.5237

JOB |

Energies

Energy Value Units
SCF Done: -1013.43429429 Eh
Zero-point correction 0.175109 Eh
Thermal correction to Energy 0.187923 Eh
Thermal correction to Enthalpy 0.188867 Eh
Thermal correction to Gibbs Free Energy 0.133952 Eh
Sum of electronic and zero-point Energies -1013.259185 Eh
Sum of electronic and thermal Energies -1013.246371 Eh
Sum of electronic and thermal Enthalpies -1013.245427 Eh
Sum of electronic and thermal Free Energies -1013.300343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1147 0.3038 0.8707 3.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2800 -79.4633 -83.3714 -2.3004 2.9087 -0.4173

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