GENERAL INFO

Title: 000293654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO2
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: -1097.57359146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0948 -0.4980 0.0905 3.1359

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4675 -153.4464 -151.6978 3.9891 1.8489 1.6127

JOB |

Energies

Energy Value Units
SCF Done: -1097.57347176 Eh
Zero-point correction 0.463988 Eh
Thermal correction to Energy 0.488988 Eh
Thermal correction to Enthalpy 0.489932 Eh
Thermal correction to Gibbs Free Energy 0.407000 Eh
Sum of electronic and zero-point Energies -1097.109483 Eh
Sum of electronic and thermal Energies -1097.084484 Eh
Sum of electronic and thermal Enthalpies -1097.083540 Eh
Sum of electronic and thermal Free Energies -1097.166472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7922 -1.4062 -0.2531 3.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6282 -153.3870 -152.3678 2.2703 1.8956 -1.3931

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