GENERAL INFO

Title: 000143360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1014.63728858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7914 -0.3333 0.0014 0.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3163 -84.4525 -84.8326 -12.7426 -0.2817 -0.2911

JOB |

Energies

Energy Value Units
SCF Done: -1014.63722572 Eh
Zero-point correction 0.195227 Eh
Thermal correction to Energy 0.209154 Eh
Thermal correction to Enthalpy 0.210098 Eh
Thermal correction to Gibbs Free Energy 0.153452 Eh
Sum of electronic and zero-point Energies -1014.441998 Eh
Sum of electronic and thermal Energies -1014.428072 Eh
Sum of electronic and thermal Enthalpies -1014.427128 Eh
Sum of electronic and thermal Free Energies -1014.483774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7504 0.4175 -0.0052 0.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6084 -81.4094 -84.8117 -13.9981 -0.0069 -0.0645

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