GENERAL INFO

Title: 000065697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38432
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: -1462.13190897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4316 -0.8234 -0.0406 1.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0009 -154.9754 -166.2796 -4.0981 0.8483 4.1195

JOB |

Energies

Energy Value Units
SCF Done: -1462.13190975 Eh
Zero-point correction 0.477056 Eh
Thermal correction to Energy 0.504441 Eh
Thermal correction to Enthalpy 0.505385 Eh
Thermal correction to Gibbs Free Energy 0.416101 Eh
Sum of electronic and zero-point Energies -1461.654854 Eh
Sum of electronic and thermal Energies -1461.627469 Eh
Sum of electronic and thermal Enthalpies -1461.626525 Eh
Sum of electronic and thermal Free Energies -1461.715809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4529 -0.7863 -0.0342 1.6523

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5182 -154.8343 -166.3805 3.7712 2.3148 -3.6256

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