GENERAL INFO

Title: 000156889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 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: -1023.56722016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4000 -2.4628 -0.5677 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6818 -157.8621 -142.0202 -2.6430 -4.9017 0.3945

JOB |

Energies

Energy Value Units
SCF Done: -1023.56692036 Eh
Zero-point correction 0.485724 Eh
Thermal correction to Energy 0.507892 Eh
Thermal correction to Enthalpy 0.508836 Eh
Thermal correction to Gibbs Free Energy 0.435763 Eh
Sum of electronic and zero-point Energies -1023.081196 Eh
Sum of electronic and thermal Energies -1023.059029 Eh
Sum of electronic and thermal Enthalpies -1023.058084 Eh
Sum of electronic and thermal Free Energies -1023.131157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6505 -2.5956 -1.0887 2.8889

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8610 -158.4209 -143.1265 -0.4022 -5.1272 -4.2985

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