GENERAL INFO

Title: 000271688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31N3O2
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: -1132.08924289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9739 -1.1518 -0.0100 7.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0506 -150.4006 -160.4826 14.2605 1.8679 7.9245

JOB |

Energies

Energy Value Units
SCF Done: -1132.08878649 Eh
Zero-point correction 0.491110 Eh
Thermal correction to Energy 0.515885 Eh
Thermal correction to Enthalpy 0.516829 Eh
Thermal correction to Gibbs Free Energy 0.436019 Eh
Sum of electronic and zero-point Energies -1131.597677 Eh
Sum of electronic and thermal Energies -1131.572901 Eh
Sum of electronic and thermal Enthalpies -1131.571957 Eh
Sum of electronic and thermal Free Energies -1131.652768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0503 -0.4807 0.1942 7.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4853 -151.9086 -161.5162 12.5022 0.8774 6.8388

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