GENERAL INFO

Title: 000047789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1114.76435207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5262 -0.1094 0.3355 0.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2736 -144.3084 -156.1328 19.6547 -8.3703 -2.6304

JOB |

Energies

Energy Value Units
SCF Done: -1114.76430225 Eh
Zero-point correction 0.477166 Eh
Thermal correction to Energy 0.501937 Eh
Thermal correction to Enthalpy 0.502881 Eh
Thermal correction to Gibbs Free Energy 0.419473 Eh
Sum of electronic and zero-point Energies -1114.287136 Eh
Sum of electronic and thermal Energies -1114.262365 Eh
Sum of electronic and thermal Enthalpies -1114.261421 Eh
Sum of electronic and thermal Free Energies -1114.344829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 -0.0286 -0.3377 0.6339

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6067 -148.3255 -155.7261 -19.4599 -10.5677 2.5743

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