GENERAL INFO

Title: 000057777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 3 O 1
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: -1094.94039967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2125 -0.4143 -0.5679 6.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3405 -128.4663 -155.6854 -15.3599 -7.6014 -4.9294

JOB |

Energies

Energy Value Units
SCF Done: -1094.94034042 Eh
Zero-point correction 0.487807 Eh
Thermal correction to Energy 0.515028 Eh
Thermal correction to Enthalpy 0.515973 Eh
Thermal correction to Gibbs Free Energy 0.428108 Eh
Sum of electronic and zero-point Energies -1094.452534 Eh
Sum of electronic and thermal Energies -1094.425312 Eh
Sum of electronic and thermal Enthalpies -1094.424368 Eh
Sum of electronic and thermal Free Energies -1094.512233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0946 -5.9609 1.5344 6.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2622 -152.2139 -156.1782 -9.3043 8.6432 6.9802

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