GENERAL INFO

Title: 000056300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36563
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: -1131.17263966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3133 1.2252 0.3157 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9885 -116.6887 -97.6007 7.1526 1.8236 7.0622

JOB |

Energies

Energy Value Units
SCF Done: -1131.17267799 Eh
Zero-point correction 0.258739 Eh
Thermal correction to Energy 0.275515 Eh
Thermal correction to Enthalpy 0.276460 Eh
Thermal correction to Gibbs Free Energy 0.209281 Eh
Sum of electronic and zero-point Energies -1130.913939 Eh
Sum of electronic and thermal Energies -1130.897163 Eh
Sum of electronic and thermal Enthalpies -1130.896218 Eh
Sum of electronic and thermal Free Energies -1130.963397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6861 0.5952 0.3586 1.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1081 -105.9932 -99.5146 10.3916 -2.1857 7.6444

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