GENERAL INFO

Title: 000023474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16049
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: -1013.42373855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2774 2.6867 2.1091 3.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7740 -80.8492 -85.2249 17.1674 -4.9859 -0.6366

JOB |

Energies

Energy Value Units
SCF Done: -1013.42373854 Eh
Zero-point correction 0.173227 Eh
Thermal correction to Energy 0.185897 Eh
Thermal correction to Enthalpy 0.186842 Eh
Thermal correction to Gibbs Free Energy 0.133183 Eh
Sum of electronic and zero-point Energies -1013.250511 Eh
Sum of electronic and thermal Energies -1013.237841 Eh
Sum of electronic and thermal Enthalpies -1013.236897 Eh
Sum of electronic and thermal Free Energies -1013.290555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1193 2.8382 1.9973 3.6466

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4942 -80.2887 -85.5230 17.5146 -5.2325 -1.1568

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