GENERAL INFO

Title: 000132971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1061.64609523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0254 -1.2014 -2.0832 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6422 -154.5564 -155.1664 -21.2428 -2.4858 -2.0603

JOB |

Energies

Energy Value Units
SCF Done: -1061.64611304 Eh
Zero-point correction 0.492829 Eh
Thermal correction to Energy 0.516089 Eh
Thermal correction to Enthalpy 0.517033 Eh
Thermal correction to Gibbs Free Energy 0.441987 Eh
Sum of electronic and zero-point Energies -1061.153284 Eh
Sum of electronic and thermal Energies -1061.130024 Eh
Sum of electronic and thermal Enthalpies -1061.129080 Eh
Sum of electronic and thermal Free Energies -1061.204126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 1.2601 -2.0482 2.4050

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1809 -155.0617 -154.9674 -21.7101 2.1639 1.9694

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