GENERAL INFO

Title: 000004619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 33 N 1 O 3
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: -1060.90895212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3689 0.9873 1.1548 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2971 -133.6280 -148.6761 3.3402 -5.5912 1.2485

JOB |

Energies

Energy Value Units
SCF Done: -1060.90894387 Eh
Zero-point correction 0.493650 Eh
Thermal correction to Energy 0.520561 Eh
Thermal correction to Enthalpy 0.521505 Eh
Thermal correction to Gibbs Free Energy 0.434360 Eh
Sum of electronic and zero-point Energies -1060.415294 Eh
Sum of electronic and thermal Energies -1060.388383 Eh
Sum of electronic and thermal Enthalpies -1060.387439 Eh
Sum of electronic and thermal Free Energies -1060.474584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7731 -0.6216 0.8105 2.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8647 -135.8549 -146.1535 6.3674 5.4580 -1.5419

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