GENERAL INFO

Title: 000054508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34757
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: -1115.03799952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 4.6847 0.7714 4.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1768 -153.0459 -153.1164 -2.9802 -5.7076 4.9408

JOB |

Energies

Energy Value Units
SCF Done: -1115.03778928 Eh
Zero-point correction 0.491764 Eh
Thermal correction to Energy 0.516988 Eh
Thermal correction to Enthalpy 0.517932 Eh
Thermal correction to Gibbs Free Energy 0.433644 Eh
Sum of electronic and zero-point Energies -1114.546025 Eh
Sum of electronic and thermal Energies -1114.520801 Eh
Sum of electronic and thermal Enthalpies -1114.519857 Eh
Sum of electronic and thermal Free Energies -1114.604145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4041 4.6921 -0.6079 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9953 -153.0502 -153.5855 5.9428 -4.9037 -5.3257

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