GENERAL INFO

Title: 000222188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO2
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: -1099.95319342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5874 0.1955 -0.6736 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9201 -148.3054 -156.8796 -2.1855 -4.4419 0.4952

JOB |

Energies

Energy Value Units
SCF Done: -1099.95314407 Eh
Zero-point correction 0.510084 Eh
Thermal correction to Energy 0.536873 Eh
Thermal correction to Enthalpy 0.537817 Eh
Thermal correction to Gibbs Free Energy 0.449033 Eh
Sum of electronic and zero-point Energies -1099.443060 Eh
Sum of electronic and thermal Energies -1099.416271 Eh
Sum of electronic and thermal Enthalpies -1099.415327 Eh
Sum of electronic and thermal Free Energies -1099.504111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5666 0.2105 0.6864 0.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0293 -148.1048 -157.0840 2.1767 -4.3333 -0.5131

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