GENERAL INFO

Title: 000041609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27313
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: -1115.03891481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 -1.1017 0.1591 1.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6616 -149.3588 -152.7303 -12.6422 -0.3614 2.7027

JOB |

Energies

Energy Value Units
SCF Done: -1115.03889728 Eh
Zero-point correction 0.491956 Eh
Thermal correction to Energy 0.519105 Eh
Thermal correction to Enthalpy 0.520050 Eh
Thermal correction to Gibbs Free Energy 0.428389 Eh
Sum of electronic and zero-point Energies -1114.546941 Eh
Sum of electronic and thermal Energies -1114.519792 Eh
Sum of electronic and thermal Enthalpies -1114.518848 Eh
Sum of electronic and thermal Free Energies -1114.610509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6054 0.9691 0.5256 1.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2512 -148.1968 -154.0347 -11.6116 -3.6812 -0.9747

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