GENERAL INFO

Title: 000216628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31N3O
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: -1056.93757466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4905 5.3381 -0.2821 6.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8694 -143.7020 -154.6593 31.2364 -0.2818 -0.4191

JOB |

Energies

Energy Value Units
SCF Done: -1056.93755046 Eh
Zero-point correction 0.488637 Eh
Thermal correction to Energy 0.512034 Eh
Thermal correction to Enthalpy 0.512978 Eh
Thermal correction to Gibbs Free Energy 0.434719 Eh
Sum of electronic and zero-point Energies -1056.448913 Eh
Sum of electronic and thermal Energies -1056.425517 Eh
Sum of electronic and thermal Enthalpies -1056.424572 Eh
Sum of electronic and thermal Free Energies -1056.502832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5244 -5.3196 -0.2022 6.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0011 -143.5677 -154.6021 31.8588 0.7496 1.6070

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