GENERAL INFO

Title: 000203059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 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: -984.569179152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4395 -0.1792 0.1554 0.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0348 -138.6853 -144.5654 3.2513 2.8318 -2.6947

JOB |

Energies

Energy Value Units
SCF Done: -984.569291058 Eh
Zero-point correction 0.473447 Eh
Thermal correction to Energy 0.496465 Eh
Thermal correction to Enthalpy 0.497409 Eh
Thermal correction to Gibbs Free Energy 0.421116 Eh
Sum of electronic and zero-point Energies -984.095844 Eh
Sum of electronic and thermal Energies -984.072826 Eh
Sum of electronic and thermal Enthalpies -984.071882 Eh
Sum of electronic and thermal Free Energies -984.148175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4405 0.0179 -0.2341 0.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8371 -144.1740 -138.1068 -6.3586 0.7996 -1.9671

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