GENERAL INFO

Title: 000288914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183801
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: -1135.60168797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5595 -0.7728 -3.3400 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0682 -162.8137 -155.2117 5.7598 10.9667 7.3288

JOB |

Energies

Energy Value Units
SCF Done: -1135.60176426 Eh
Zero-point correction 0.473883 Eh
Thermal correction to Energy 0.498718 Eh
Thermal correction to Enthalpy 0.499662 Eh
Thermal correction to Gibbs Free Energy 0.417688 Eh
Sum of electronic and zero-point Energies -1135.127882 Eh
Sum of electronic and thermal Energies -1135.103046 Eh
Sum of electronic and thermal Enthalpies -1135.102102 Eh
Sum of electronic and thermal Free Energies -1135.184077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6378 0.8874 3.2974 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6918 -161.6692 -155.7818 -5.9429 -9.9408 8.1282

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