GENERAL INFO

Title: 000031930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 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: -1058.01727918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4182 -0.3226 -0.3514 1.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2995 -151.6219 -150.6498 -9.4679 -2.5554 -1.1652

JOB |

Energies

Energy Value Units
SCF Done: -1058.01721409 Eh
Zero-point correction 0.509708 Eh
Thermal correction to Energy 0.532989 Eh
Thermal correction to Enthalpy 0.533933 Eh
Thermal correction to Gibbs Free Energy 0.455083 Eh
Sum of electronic and zero-point Energies -1057.507506 Eh
Sum of electronic and thermal Energies -1057.484225 Eh
Sum of electronic and thermal Enthalpies -1057.483281 Eh
Sum of electronic and thermal Free Energies -1057.562131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4299 0.3141 -0.3083 1.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1244 -151.5272 -150.5044 -9.4134 1.9658 0.8846

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