GENERAL INFO

Title: 000244356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2O3
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: -1114.97411009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 -2.7319 -0.2950 2.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9532 -140.1984 -147.4732 7.2871 -12.9095 -2.8924

JOB |

Energies

Energy Value Units
SCF Done: -1114.97409336 Eh
Zero-point correction 0.491615 Eh
Thermal correction to Energy 0.517583 Eh
Thermal correction to Enthalpy 0.518527 Eh
Thermal correction to Gibbs Free Energy 0.433473 Eh
Sum of electronic and zero-point Energies -1114.482479 Eh
Sum of electronic and thermal Energies -1114.456511 Eh
Sum of electronic and thermal Enthalpies -1114.455566 Eh
Sum of electronic and thermal Free Energies -1114.540620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9363 2.6837 0.5126 2.8881

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8648 -139.4545 -148.2324 -7.7052 12.6699 -2.3305

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