GENERAL INFO

Title: 000054154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 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: -985.791209108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5588 -0.0216 -0.7127 0.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7463 -137.8110 -143.5365 -0.8702 -3.8019 1.4656

JOB |

Energies

Energy Value Units
SCF Done: -985.791238639 Eh
Zero-point correction 0.490526 Eh
Thermal correction to Energy 0.517391 Eh
Thermal correction to Enthalpy 0.518336 Eh
Thermal correction to Gibbs Free Energy 0.428711 Eh
Sum of electronic and zero-point Energies -985.300712 Eh
Sum of electronic and thermal Energies -985.273847 Eh
Sum of electronic and thermal Enthalpies -985.272903 Eh
Sum of electronic and thermal Free Energies -985.362527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5807 -0.0171 -0.6951 0.9059

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4051 -137.8662 -143.1800 -0.8596 4.3246 -1.7381

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