GENERAL INFO

Title: 000221357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132941
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: -1058.06564414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6691 -0.2979 0.4149 2.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5563 -145.4938 -152.7141 -4.8894 1.9346 3.7579

JOB |

Energies

Energy Value Units
SCF Done: -1058.06567298 Eh
Zero-point correction 0.504055 Eh
Thermal correction to Energy 0.531160 Eh
Thermal correction to Enthalpy 0.532104 Eh
Thermal correction to Gibbs Free Energy 0.443848 Eh
Sum of electronic and zero-point Energies -1057.561618 Eh
Sum of electronic and thermal Energies -1057.534513 Eh
Sum of electronic and thermal Enthalpies -1057.533569 Eh
Sum of electronic and thermal Free Energies -1057.621825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6347 -0.5615 -0.3558 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6431 -146.2345 -153.6210 3.2795 -5.0556 -2.3095

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