GENERAL INFO

Title: 000282191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14ClNO2
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: -1168.05070851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9602 -1.5571 1.8943 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7457 -121.4924 -104.4422 9.1274 -0.7911 1.3144

JOB |

Energies

Energy Value Units
SCF Done: -1168.05067253 Eh
Zero-point correction 0.244670 Eh
Thermal correction to Energy 0.259894 Eh
Thermal correction to Enthalpy 0.260839 Eh
Thermal correction to Gibbs Free Energy 0.200974 Eh
Sum of electronic and zero-point Energies -1167.806002 Eh
Sum of electronic and thermal Energies -1167.790778 Eh
Sum of electronic and thermal Enthalpies -1167.789834 Eh
Sum of electronic and thermal Free Energies -1167.849699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8741 -1.2695 2.1752 3.1393

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5820 -116.2542 -105.7886 13.0726 -2.8924 4.8370

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