GENERAL INFO

Title: 000215165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO2
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: -1138.00159254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8380 -1.4527 0.3898 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9764 -168.4018 -160.3140 11.6039 2.5814 -4.8395

JOB |

Energies

Energy Value Units
SCF Done: -1138.00133798 Eh
Zero-point correction 0.518267 Eh
Thermal correction to Energy 0.543927 Eh
Thermal correction to Enthalpy 0.544871 Eh
Thermal correction to Gibbs Free Energy 0.459116 Eh
Sum of electronic and zero-point Energies -1137.483071 Eh
Sum of electronic and thermal Energies -1137.457411 Eh
Sum of electronic and thermal Enthalpies -1137.456467 Eh
Sum of electronic and thermal Free Energies -1137.542222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7422 1.4964 -0.4169 1.7216

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6157 -169.9942 -160.1544 -10.2137 -1.6334 -4.8886

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