GENERAL INFO

Title: 000224635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H33N3O
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: -1058.05681619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7456 1.0160 2.8926 4.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1932 -148.5698 -152.4829 -13.7484 -6.7398 4.0395

JOB |

Energies

Energy Value Units
SCF Done: -1058.05672020 Eh
Zero-point correction 0.501972 Eh
Thermal correction to Energy 0.529013 Eh
Thermal correction to Enthalpy 0.529957 Eh
Thermal correction to Gibbs Free Energy 0.443055 Eh
Sum of electronic and zero-point Energies -1057.554748 Eh
Sum of electronic and thermal Energies -1057.527707 Eh
Sum of electronic and thermal Enthalpies -1057.526763 Eh
Sum of electronic and thermal Free Energies -1057.613665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1115 -0.3762 2.6678 4.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0892 -139.0750 -152.1097 -14.9422 4.4657 -5.5563

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