GENERAL INFO

Title: 000230241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO2
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: -1013.44586307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -0.0696 -0.1641 0.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3190 -83.2435 -84.0577 -9.2305 1.0460 -2.3253

JOB |

Energies

Energy Value Units
SCF Done: -1013.44586987 Eh
Zero-point correction 0.176011 Eh
Thermal correction to Energy 0.188520 Eh
Thermal correction to Enthalpy 0.189464 Eh
Thermal correction to Gibbs Free Energy 0.133630 Eh
Sum of electronic and zero-point Energies -1013.269858 Eh
Sum of electronic and thermal Energies -1013.257350 Eh
Sum of electronic and thermal Enthalpies -1013.256406 Eh
Sum of electronic and thermal Free Energies -1013.312240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6032 0.0435 -0.1959 0.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5714 -81.7803 -84.9473 -9.5185 1.5284 1.5262

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