GENERAL INFO

Title: 000012939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10411
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: -1115.10785049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0737 -0.0997 -1.8194 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5019 -149.0371 -159.1706 -0.4290 -0.2743 7.8336

JOB |

Energies

Energy Value Units
SCF Done: -1115.10786820 Eh
Zero-point correction 0.495382 Eh
Thermal correction to Energy 0.520566 Eh
Thermal correction to Enthalpy 0.521511 Eh
Thermal correction to Gibbs Free Energy 0.439648 Eh
Sum of electronic and zero-point Energies -1114.612486 Eh
Sum of electronic and thermal Energies -1114.587302 Eh
Sum of electronic and thermal Enthalpies -1114.586358 Eh
Sum of electronic and thermal Free Energies -1114.668220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0867 0.1591 -1.8146 1.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4972 -148.5570 -159.6801 -0.4826 0.1805 -7.3597

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