GENERAL INFO

Title: 000235465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H33NO2
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: -1138.02713803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7492 -3.9937 -1.3803 4.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2150 -161.2194 -161.0720 19.2001 2.9017 0.3190

JOB |

Energies

Energy Value Units
SCF Done: -1138.02715937 Eh
Zero-point correction 0.520291 Eh
Thermal correction to Energy 0.545151 Eh
Thermal correction to Enthalpy 0.546095 Eh
Thermal correction to Gibbs Free Energy 0.465769 Eh
Sum of electronic and zero-point Energies -1137.506868 Eh
Sum of electronic and thermal Energies -1137.482008 Eh
Sum of electronic and thermal Enthalpies -1137.481064 Eh
Sum of electronic and thermal Free Energies -1137.561391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7051 3.9950 1.3993 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9265 -161.2033 -161.2536 -19.4018 -3.1174 -0.0096

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