GENERAL INFO

Title: 000128308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 N 2 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: -1005.16827095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5021 2.1719 -2.1981 3.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0768 -142.4693 -148.9261 2.8994 -1.4506 1.2073

JOB |

Energies

Energy Value Units
SCF Done: -1005.16812517 Eh
Zero-point correction 0.534091 Eh
Thermal correction to Energy 0.560108 Eh
Thermal correction to Enthalpy 0.561052 Eh
Thermal correction to Gibbs Free Energy 0.471819 Eh
Sum of electronic and zero-point Energies -1004.634035 Eh
Sum of electronic and thermal Energies -1004.608017 Eh
Sum of electronic and thermal Enthalpies -1004.607073 Eh
Sum of electronic and thermal Free Energies -1004.696307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2782 -2.6171 -1.6960 3.1309

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5265 -144.5410 -147.8241 3.2043 0.5858 -2.4562

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