GENERAL INFO

Title: 000037930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 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: -1115.04527388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -1.2505 -1.5665 2.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0427 -153.3590 -150.5357 5.8262 -4.8645 -2.2965

JOB |

Energies

Energy Value Units
SCF Done: -1115.04524340 Eh
Zero-point correction 0.491283 Eh
Thermal correction to Energy 0.518384 Eh
Thermal correction to Enthalpy 0.519328 Eh
Thermal correction to Gibbs Free Energy 0.431669 Eh
Sum of electronic and zero-point Energies -1114.553960 Eh
Sum of electronic and thermal Energies -1114.526859 Eh
Sum of electronic and thermal Enthalpies -1114.525915 Eh
Sum of electronic and thermal Free Energies -1114.613574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 0.5779 -1.9216 2.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3434 -152.4270 -152.1747 3.3919 4.4827 2.4814

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