GENERAL INFO

Title: 000208687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 Cl 1 N 2 O 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: -1462.18879669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4549 -0.6018 2.1561 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2095 -158.6566 -168.0317 -12.0649 18.4030 9.3350

JOB |

Energies

Energy Value Units
SCF Done: -1462.18871911 Eh
Zero-point correction 0.482736 Eh
Thermal correction to Energy 0.507030 Eh
Thermal correction to Enthalpy 0.507974 Eh
Thermal correction to Gibbs Free Energy 0.425179 Eh
Sum of electronic and zero-point Energies -1461.705983 Eh
Sum of electronic and thermal Energies -1461.681689 Eh
Sum of electronic and thermal Enthalpies -1461.680745 Eh
Sum of electronic and thermal Free Energies -1461.763540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6836 1.8786 1.1051 2.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4179 -159.3380 -162.7874 15.2197 17.4892 -8.3227

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