GENERAL INFO

Title: 000030643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1097.55924710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7921 -0.0586 -0.7715 1.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0549 -147.2249 -151.6583 0.6015 -4.1888 1.4294

JOB |

Energies

Energy Value Units
SCF Done: -1097.55917476 Eh
Zero-point correction 0.466361 Eh
Thermal correction to Energy 0.490959 Eh
Thermal correction to Enthalpy 0.491903 Eh
Thermal correction to Gibbs Free Energy 0.407853 Eh
Sum of electronic and zero-point Energies -1097.092814 Eh
Sum of electronic and thermal Energies -1097.068216 Eh
Sum of electronic and thermal Enthalpies -1097.067272 Eh
Sum of electronic and thermal Free Energies -1097.151322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8088 -0.1341 -0.7446 1.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3510 -146.7189 -152.1237 -0.1774 -4.2322 0.8701

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