GENERAL INFO

Title: 000274817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO2
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: -1136.84037444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0588 0.1218 -4.4990 4.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6023 -151.6023 -151.6394 3.0469 -3.3354 -8.3940

JOB |

Energies

Energy Value Units
SCF Done: -1136.84032571 Eh
Zero-point correction 0.494315 Eh
Thermal correction to Energy 0.520732 Eh
Thermal correction to Enthalpy 0.521676 Eh
Thermal correction to Gibbs Free Energy 0.435616 Eh
Sum of electronic and zero-point Energies -1136.346011 Eh
Sum of electronic and thermal Energies -1136.319594 Eh
Sum of electronic and thermal Enthalpies -1136.318649 Eh
Sum of electronic and thermal Free Energies -1136.404710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5943 3.0850 3.3915 4.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8418 -160.3257 -143.2357 -0.6495 3.8859 -0.2413

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