GENERAL INFO

Title: 000152044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1131.15815322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5632 6.9318 0.2009 7.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0871 -109.3178 -91.0732 12.7841 1.9754 0.1908

JOB |

Energies

Energy Value Units
SCF Done: -1131.15815622 Eh
Zero-point correction 0.257401 Eh
Thermal correction to Energy 0.274770 Eh
Thermal correction to Enthalpy 0.275714 Eh
Thermal correction to Gibbs Free Energy 0.209230 Eh
Sum of electronic and zero-point Energies -1130.900755 Eh
Sum of electronic and thermal Energies -1130.883386 Eh
Sum of electronic and thermal Enthalpies -1130.882442 Eh
Sum of electronic and thermal Free Energies -1130.948926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0456 6.6898 -1.2642 7.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4373 -106.1172 -91.0572 -10.0249 3.1834 1.6851

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