GENERAL INFO

Title: 000037957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25209
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: -1115.04383665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3705 -0.7032 -0.1081 1.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3504 -153.9184 -146.2228 2.3079 -9.1341 -0.3175

JOB |

Energies

Energy Value Units
SCF Done: -1115.04375792 Eh
Zero-point correction 0.491004 Eh
Thermal correction to Energy 0.517243 Eh
Thermal correction to Enthalpy 0.518187 Eh
Thermal correction to Gibbs Free Energy 0.433581 Eh
Sum of electronic and zero-point Energies -1114.552754 Eh
Sum of electronic and thermal Energies -1114.526515 Eh
Sum of electronic and thermal Enthalpies -1114.525571 Eh
Sum of electronic and thermal Free Energies -1114.610177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2797 0.6515 0.5677 1.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3941 -152.0409 -148.3547 -4.1011 7.6564 -3.1852

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