GENERAL INFO

Title: 000216122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO2
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: -1135.59909582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2996 0.7940 1.3338 1.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5740 -152.8275 -161.9577 -0.4495 -5.1375 -0.2794

JOB |

Energies

Energy Value Units
SCF Done: -1135.59914435 Eh
Zero-point correction 0.472268 Eh
Thermal correction to Energy 0.497743 Eh
Thermal correction to Enthalpy 0.498687 Eh
Thermal correction to Gibbs Free Energy 0.412988 Eh
Sum of electronic and zero-point Energies -1135.126876 Eh
Sum of electronic and thermal Energies -1135.101401 Eh
Sum of electronic and thermal Enthalpies -1135.100457 Eh
Sum of electronic and thermal Free Energies -1135.186156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3484 -0.2344 -1.5243 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2610 -154.0688 -160.9166 -0.6120 4.3409 3.1609

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