GENERAL INFO

Title: 000215438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127426
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: -1017.66779561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1940 -0.4711 0.1568 4.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0778 -139.5659 -144.7567 -25.1780 -14.8313 1.8308

JOB |

Energies

Energy Value Units
SCF Done: -1017.66774391 Eh
Zero-point correction 0.456372 Eh
Thermal correction to Energy 0.480781 Eh
Thermal correction to Enthalpy 0.481726 Eh
Thermal correction to Gibbs Free Energy 0.398429 Eh
Sum of electronic and zero-point Energies -1017.211372 Eh
Sum of electronic and thermal Energies -1017.186962 Eh
Sum of electronic and thermal Enthalpies -1017.186018 Eh
Sum of electronic and thermal Free Energies -1017.269315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1739 0.6087 -0.2114 4.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7039 -141.2352 -143.9996 24.4648 15.6559 2.0751

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