GENERAL INFO

Title: 000058466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35356
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: -1115.02599032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 -1.4040 -1.4064 2.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2231 -144.2640 -148.6455 -1.9344 3.5551 0.3710

JOB |

Energies

Energy Value Units
SCF Done: -1115.02586540 Eh
Zero-point correction 0.491766 Eh
Thermal correction to Energy 0.518591 Eh
Thermal correction to Enthalpy 0.519535 Eh
Thermal correction to Gibbs Free Energy 0.430805 Eh
Sum of electronic and zero-point Energies -1114.534100 Eh
Sum of electronic and thermal Energies -1114.507275 Eh
Sum of electronic and thermal Enthalpies -1114.506330 Eh
Sum of electronic and thermal Free Energies -1114.595060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8794 1.3367 1.4336 2.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9067 -144.1900 -148.4681 2.3900 -3.5486 -0.0238

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