GENERAL INFO

Title: 000038741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24802
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: -1115.04176827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3985 0.2724 -0.9796 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6430 -148.7601 -153.5001 4.6057 -5.3585 -0.2942

JOB |

Energies

Energy Value Units
SCF Done: -1115.04177584 Eh
Zero-point correction 0.490692 Eh
Thermal correction to Energy 0.517566 Eh
Thermal correction to Enthalpy 0.518510 Eh
Thermal correction to Gibbs Free Energy 0.428237 Eh
Sum of electronic and zero-point Energies -1114.551084 Eh
Sum of electronic and thermal Energies -1114.524210 Eh
Sum of electronic and thermal Enthalpies -1114.523266 Eh
Sum of electronic and thermal Free Energies -1114.613539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3935 -0.4280 0.9310 1.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7149 -148.7750 -153.3286 -5.6588 4.1104 0.5306

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