GENERAL INFO

Title: 000002078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1209.66731054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6388 -3.0397 -2.5686 5.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2248 -122.9361 -108.1272 -13.0859 -6.9383 -6.4874

JOB |

Energies

Energy Value Units
SCF Done: -1209.66724555 Eh
Zero-point correction 0.312682 Eh
Thermal correction to Energy 0.332196 Eh
Thermal correction to Enthalpy 0.333140 Eh
Thermal correction to Gibbs Free Energy 0.263191 Eh
Sum of electronic and zero-point Energies -1209.354563 Eh
Sum of electronic and thermal Energies -1209.335049 Eh
Sum of electronic and thermal Enthalpies -1209.334105 Eh
Sum of electronic and thermal Free Energies -1209.404055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3210 -0.1994 0.8558 5.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9751 -106.5174 -105.1168 3.9516 -0.7274 1.5516

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