GENERAL INFO

Title: 000041827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 2
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: -1098.74601353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6581 1.9128 0.6622 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4064 -151.2471 -155.3014 -23.8590 -26.5152 8.5677

JOB |

Energies

Energy Value Units
SCF Done: -1098.74601676 Eh
Zero-point correction 0.480844 Eh
Thermal correction to Energy 0.509923 Eh
Thermal correction to Enthalpy 0.510867 Eh
Thermal correction to Gibbs Free Energy 0.419102 Eh
Sum of electronic and zero-point Energies -1098.265173 Eh
Sum of electronic and thermal Energies -1098.236094 Eh
Sum of electronic and thermal Enthalpies -1098.235150 Eh
Sum of electronic and thermal Free Energies -1098.326915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6317 1.7823 -1.0749 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3910 -145.2734 -161.3749 -35.3168 0.1300 -2.8631

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