GENERAL INFO

Title: 000039646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1460.98675279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5182 -4.3510 0.9465 5.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0820 -154.1965 -167.5427 8.7524 2.8227 9.3106

JOB |

Energies

Energy Value Units
SCF Done: -1460.98673463 Eh
Zero-point correction 0.455516 Eh
Thermal correction to Energy 0.482557 Eh
Thermal correction to Enthalpy 0.483502 Eh
Thermal correction to Gibbs Free Energy 0.393893 Eh
Sum of electronic and zero-point Energies -1460.531218 Eh
Sum of electronic and thermal Energies -1460.504177 Eh
Sum of electronic and thermal Enthalpies -1460.503233 Eh
Sum of electronic and thermal Free Energies -1460.592841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9268 -2.6010 -1.0801 5.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4327 -147.7867 -168.0456 -3.7914 -1.3673 -9.8467

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