GENERAL INFO

Title: 000245088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31N3O
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: -1018.82370334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3124 1.6106 0.7931 2.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0671 -134.3309 -151.3907 -6.8603 -4.9916 -2.5067

JOB |

Energies

Energy Value Units
SCF Done: -1018.82369590 Eh
Zero-point correction 0.475092 Eh
Thermal correction to Energy 0.501373 Eh
Thermal correction to Enthalpy 0.502317 Eh
Thermal correction to Gibbs Free Energy 0.416115 Eh
Sum of electronic and zero-point Energies -1018.348603 Eh
Sum of electronic and thermal Energies -1018.322323 Eh
Sum of electronic and thermal Enthalpies -1018.321379 Eh
Sum of electronic and thermal Free Energies -1018.407581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2679 1.6339 -0.8699 2.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1581 -133.9971 -151.6233 5.3190 -4.9937 1.6046

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