GENERAL INFO

Title: 000117047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 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: -1106.66837390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2637 3.5869 0.8225 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5091 -102.0287 -95.6855 -12.7711 -2.7982 -1.8493

JOB |

Energies

Energy Value Units
SCF Done: -1106.66835233 Eh
Zero-point correction 0.193879 Eh
Thermal correction to Energy 0.208829 Eh
Thermal correction to Enthalpy 0.209774 Eh
Thermal correction to Gibbs Free Energy 0.149753 Eh
Sum of electronic and zero-point Energies -1106.474474 Eh
Sum of electronic and thermal Energies -1106.459523 Eh
Sum of electronic and thermal Enthalpies -1106.458579 Eh
Sum of electronic and thermal Free Energies -1106.518599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2093 3.7275 -0.0233 4.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0437 -104.6814 -95.2035 -14.2118 -0.0110 0.0288

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