GENERAL INFO

Title: 000059797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 N 3 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: -1169.79408599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6937 -3.0305 -1.1924 5.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2662 -158.4611 -169.9232 3.8390 6.7390 -1.8993

JOB |

Energies

Energy Value Units
SCF Done: -1169.79401651 Eh
Zero-point correction 0.478336 Eh
Thermal correction to Energy 0.502921 Eh
Thermal correction to Enthalpy 0.503865 Eh
Thermal correction to Gibbs Free Energy 0.419209 Eh
Sum of electronic and zero-point Energies -1169.315680 Eh
Sum of electronic and thermal Energies -1169.291096 Eh
Sum of electronic and thermal Enthalpies -1169.290152 Eh
Sum of electronic and thermal Free Energies -1169.374808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4956 -3.3553 1.0801 5.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5295 -159.7602 -169.5666 -4.4159 7.1889 2.3941

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