GENERAL INFO

Title: 000215902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N3O2
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: -1133.18767490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7398 -0.8134 0.0406 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0662 -150.4833 -159.9452 6.6759 -5.4044 1.6493

JOB |

Energies

Energy Value Units
SCF Done: -1133.18768670 Eh
Zero-point correction 0.504687 Eh
Thermal correction to Energy 0.533659 Eh
Thermal correction to Enthalpy 0.534603 Eh
Thermal correction to Gibbs Free Energy 0.442823 Eh
Sum of electronic and zero-point Energies -1132.682999 Eh
Sum of electronic and thermal Energies -1132.654027 Eh
Sum of electronic and thermal Enthalpies -1132.653083 Eh
Sum of electronic and thermal Free Energies -1132.744864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7528 -0.7674 0.0555 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6173 -150.0794 -159.9951 6.6726 -5.5459 1.2528

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