GENERAL INFO

Title: 000252539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159148
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: -1018.81226247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0649 2.0645 -0.3763 5.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4588 -124.6452 -148.1240 11.1525 -1.7262 1.1454

JOB |

Energies

Energy Value Units
SCF Done: -1018.81221929 Eh
Zero-point correction 0.475294 Eh
Thermal correction to Energy 0.501172 Eh
Thermal correction to Enthalpy 0.502116 Eh
Thermal correction to Gibbs Free Energy 0.419004 Eh
Sum of electronic and zero-point Energies -1018.336925 Eh
Sum of electronic and thermal Energies -1018.311048 Eh
Sum of electronic and thermal Enthalpies -1018.310104 Eh
Sum of electronic and thermal Free Energies -1018.393215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5260 -4.1948 -0.1994 5.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8938 -141.4438 -147.9589 17.8625 2.3830 -0.8932

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