GENERAL INFO

Title: 000060548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3 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: -1167.91523362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3276 -0.1126 -4.5250 4.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9032 -147.7165 -157.6670 -4.2010 -5.9956 6.7820

JOB |

Energies

Energy Value Units
SCF Done: -1167.91515845 Eh
Zero-point correction 0.460717 Eh
Thermal correction to Energy 0.487838 Eh
Thermal correction to Enthalpy 0.488782 Eh
Thermal correction to Gibbs Free Energy 0.399121 Eh
Sum of electronic and zero-point Energies -1167.454442 Eh
Sum of electronic and thermal Energies -1167.427320 Eh
Sum of electronic and thermal Enthalpies -1167.426376 Eh
Sum of electronic and thermal Free Energies -1167.516038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 -2.0123 -4.0540 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2342 -143.6273 -160.2944 -6.9702 -3.3822 0.9950

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