GENERAL INFO

Title: 000048094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 1 O 3
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: -1098.98885233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8905 -0.1090 -2.0322 2.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8044 -150.8087 -153.2689 0.3117 15.3667 -2.8994

JOB |

Energies

Energy Value Units
SCF Done: -1098.98872811 Eh
Zero-point correction 0.502137 Eh
Thermal correction to Energy 0.528739 Eh
Thermal correction to Enthalpy 0.529683 Eh
Thermal correction to Gibbs Free Energy 0.440588 Eh
Sum of electronic and zero-point Energies -1098.486591 Eh
Sum of electronic and thermal Energies -1098.459989 Eh
Sum of electronic and thermal Enthalpies -1098.459045 Eh
Sum of electronic and thermal Free Energies -1098.548140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8687 0.5734 -1.9630 2.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5924 -149.0960 -155.2028 -4.9401 14.2715 -1.6728

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