GENERAL INFO

Title: 000132329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Cl 1 N 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: -1290.05998022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5086 2.0595 -0.0832 2.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7998 -152.4213 -129.0366 7.3382 -1.6937 3.8270

JOB |

Energies

Energy Value Units
SCF Done: -1290.05994722 Eh
Zero-point correction 0.383995 Eh
Thermal correction to Energy 0.406297 Eh
Thermal correction to Enthalpy 0.407241 Eh
Thermal correction to Gibbs Free Energy 0.328886 Eh
Sum of electronic and zero-point Energies -1289.675952 Eh
Sum of electronic and thermal Energies -1289.653650 Eh
Sum of electronic and thermal Enthalpies -1289.652706 Eh
Sum of electronic and thermal Free Energies -1289.731061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1523 -2.1081 0.2033 2.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5112 -148.0861 -130.0450 -9.0255 3.4467 5.4095

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