GENERAL INFO

Title: 000237400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20ClNO2
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: -1209.65515950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0966 -0.7554 1.6749 3.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6620 -105.4762 -119.4342 -4.0198 2.7836 -0.3163

JOB |

Energies

Energy Value Units
SCF Done: -1209.65510380 Eh
Zero-point correction 0.315393 Eh
Thermal correction to Energy 0.333580 Eh
Thermal correction to Enthalpy 0.334524 Eh
Thermal correction to Gibbs Free Energy 0.267256 Eh
Sum of electronic and zero-point Energies -1209.339711 Eh
Sum of electronic and thermal Energies -1209.321524 Eh
Sum of electronic and thermal Enthalpies -1209.320579 Eh
Sum of electronic and thermal Free Energies -1209.387848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1040 -0.7239 -1.6749 3.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5214 -105.0807 -119.5411 2.0014 2.5934 -0.6908

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