GENERAL INFO

Title: 000059974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37444
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: -1115.05034702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9300 3.1839 -0.2815 3.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5419 -151.8567 -152.9486 9.8364 2.5471 -1.4914

JOB |

Energies

Energy Value Units
SCF Done: -1115.05026089 Eh
Zero-point correction 0.491493 Eh
Thermal correction to Energy 0.518837 Eh
Thermal correction to Enthalpy 0.519781 Eh
Thermal correction to Gibbs Free Energy 0.428328 Eh
Sum of electronic and zero-point Energies -1114.558768 Eh
Sum of electronic and thermal Energies -1114.531424 Eh
Sum of electronic and thermal Enthalpies -1114.530480 Eh
Sum of electronic and thermal Free Energies -1114.621933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 2.9566 0.0802 3.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3875 -155.6347 -153.1821 -3.7107 2.3284 2.4079

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