GENERAL INFO

Title: 000162884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -1093.74046979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0901 -0.8114 1.8923 4.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6625 -153.0834 -155.8419 0.7118 -1.6425 -0.0591

JOB |

Energies

Energy Value Units
SCF Done: -1093.74039451 Eh
Zero-point correction 0.467790 Eh
Thermal correction to Energy 0.492925 Eh
Thermal correction to Enthalpy 0.493869 Eh
Thermal correction to Gibbs Free Energy 0.408696 Eh
Sum of electronic and zero-point Energies -1093.272605 Eh
Sum of electronic and thermal Energies -1093.247469 Eh
Sum of electronic and thermal Enthalpies -1093.246525 Eh
Sum of electronic and thermal Free Energies -1093.331699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1478 -0.1435 -1.9350 4.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2703 -153.3853 -155.6188 -0.4242 -2.0281 0.6902

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