GENERAL INFO

Title: 000043333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29399
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: -1115.03433074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2876 3.7963 -0.5888 3.8524

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2630 -148.3676 -148.2801 -10.1718 -7.0275 -0.7202

JOB |

Energies

Energy Value Units
SCF Done: -1115.03425424 Eh
Zero-point correction 0.492728 Eh
Thermal correction to Energy 0.519154 Eh
Thermal correction to Enthalpy 0.520098 Eh
Thermal correction to Gibbs Free Energy 0.432472 Eh
Sum of electronic and zero-point Energies -1114.541526 Eh
Sum of electronic and thermal Energies -1114.515101 Eh
Sum of electronic and thermal Enthalpies -1114.514156 Eh
Sum of electronic and thermal Free Energies -1114.601782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0720 3.1983 0.5730 3.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6666 -152.7816 -152.2034 2.6628 -4.5881 -6.4092

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