GENERAL INFO

Title: 000040179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1205.77037918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2769 1.2275 3.0937 5.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3861 -154.0013 -168.8787 9.5416 4.9660 5.5478

JOB |

Energies

Energy Value Units
SCF Done: -1205.77038674 Eh
Zero-point correction 0.454994 Eh
Thermal correction to Energy 0.481804 Eh
Thermal correction to Enthalpy 0.482749 Eh
Thermal correction to Gibbs Free Energy 0.395065 Eh
Sum of electronic and zero-point Energies -1205.315392 Eh
Sum of electronic and thermal Energies -1205.288582 Eh
Sum of electronic and thermal Enthalpies -1205.287638 Eh
Sum of electronic and thermal Free Energies -1205.375322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2581 -2.0597 -2.6462 5.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4792 -152.3747 -171.1486 -9.3123 -3.6645 1.2904

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