GENERAL INFO

Title: 000224810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29N3O
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: -1017.63452370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1618 -0.9849 -0.6943 2.4750

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6867 -139.0397 -148.5763 -9.0218 -3.6485 3.5648

JOB |

Energies

Energy Value Units
SCF Done: -1017.63450985 Eh
Zero-point correction 0.457170 Eh
Thermal correction to Energy 0.480801 Eh
Thermal correction to Enthalpy 0.481745 Eh
Thermal correction to Gibbs Free Energy 0.401648 Eh
Sum of electronic and zero-point Energies -1017.177340 Eh
Sum of electronic and thermal Energies -1017.153709 Eh
Sum of electronic and thermal Enthalpies -1017.152765 Eh
Sum of electronic and thermal Free Energies -1017.232862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2835 0.9441 -0.1260 2.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5420 -142.4892 -147.4037 8.4683 -3.9403 -4.0648

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