GENERAL INFO

Title: 000114171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 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: -908.173777631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0369 0.2920 0.9370 0.9821

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4814 -126.3094 -136.4899 10.8505 2.3343 5.3875

JOB |

Energies

Energy Value Units
SCF Done: -908.173858162 Eh
Zero-point correction 0.448136 Eh
Thermal correction to Energy 0.468478 Eh
Thermal correction to Enthalpy 0.469422 Eh
Thermal correction to Gibbs Free Energy 0.400690 Eh
Sum of electronic and zero-point Energies -907.725722 Eh
Sum of electronic and thermal Energies -907.705380 Eh
Sum of electronic and thermal Enthalpies -907.704436 Eh
Sum of electronic and thermal Free Energies -907.773168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 -0.3603 0.9132 0.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1816 -124.8676 -137.2439 10.8370 -1.5204 -4.7018

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