GENERAL INFO

Title: 000179256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 5 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: -1129.39675446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1735 0.9350 0.0304 5.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0075 -143.4248 -152.7483 -1.0266 27.9276 -0.7711

JOB |

Energies

Energy Value Units
SCF Done: -1129.39669431 Eh
Zero-point correction 0.510679 Eh
Thermal correction to Energy 0.538701 Eh
Thermal correction to Enthalpy 0.539645 Eh
Thermal correction to Gibbs Free Energy 0.444346 Eh
Sum of electronic and zero-point Energies -1128.886015 Eh
Sum of electronic and thermal Energies -1128.857993 Eh
Sum of electronic and thermal Enthalpies -1128.857049 Eh
Sum of electronic and thermal Free Energies -1128.952348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5432 2.5877 -0.5412 5.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5867 -151.0908 -160.2697 -13.1617 27.7659 14.0065

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