GENERAL INFO

Title: 000081488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 1
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: -1016.80973200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1632 -1.9862 0.0035 2.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4688 -89.5440 -93.0989 -14.6188 0.0224 0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1016.80971009 Eh
Zero-point correction 0.225765 Eh
Thermal correction to Energy 0.239850 Eh
Thermal correction to Enthalpy 0.240794 Eh
Thermal correction to Gibbs Free Energy 0.183935 Eh
Sum of electronic and zero-point Energies -1016.583945 Eh
Sum of electronic and thermal Energies -1016.569860 Eh
Sum of electronic and thermal Enthalpies -1016.568916 Eh
Sum of electronic and thermal Free Energies -1016.625775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0742 -2.0358 0.0003 2.3018

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3464 -88.8957 -93.0986 14.9286 -0.0069 -0.0181

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