GENERAL INFO

Title: 000202647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 O 2
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: -1154.00431205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3462 -2.1459 2.5315 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2148 -166.7303 -153.7465 0.8737 2.2462 12.2060

JOB |

Energies

Energy Value Units
SCF Done: -1154.00414210 Eh
Zero-point correction 0.508742 Eh
Thermal correction to Energy 0.533717 Eh
Thermal correction to Enthalpy 0.534661 Eh
Thermal correction to Gibbs Free Energy 0.448634 Eh
Sum of electronic and zero-point Energies -1153.495400 Eh
Sum of electronic and thermal Energies -1153.470425 Eh
Sum of electronic and thermal Enthalpies -1153.469481 Eh
Sum of electronic and thermal Free Energies -1153.555508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2989 0.0369 -2.4181 3.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1878 -172.3520 -152.6962 -0.2362 11.4479 -0.0962

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