GENERAL INFO

Title: 000086433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1090.74218956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2265 0.4710 -0.6555 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2250 -97.2506 -98.1996 -2.9250 1.5374 1.7860

JOB |

Energies

Energy Value Units
SCF Done: -1090.74219542 Eh
Zero-point correction 0.210381 Eh
Thermal correction to Energy 0.224182 Eh
Thermal correction to Enthalpy 0.225127 Eh
Thermal correction to Gibbs Free Energy 0.167455 Eh
Sum of electronic and zero-point Energies -1090.531815 Eh
Sum of electronic and thermal Energies -1090.518013 Eh
Sum of electronic and thermal Enthalpies -1090.517069 Eh
Sum of electronic and thermal Free Energies -1090.574741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1413 0.9418 0.3704 2.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2366 -98.5710 -96.4440 5.6527 0.3094 -1.2950

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