GENERAL INFO

Title: 000208343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1166.67958576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3287 -3.8568 -1.7563 4.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2813 -155.4308 -137.2648 21.5573 -0.5387 0.1083

JOB |

Energies

Energy Value Units
SCF Done: -1166.67940803 Eh
Zero-point correction 0.441743 Eh
Thermal correction to Energy 0.467227 Eh
Thermal correction to Enthalpy 0.468172 Eh
Thermal correction to Gibbs Free Energy 0.383721 Eh
Sum of electronic and zero-point Energies -1166.237665 Eh
Sum of electronic and thermal Energies -1166.212181 Eh
Sum of electronic and thermal Enthalpies -1166.211236 Eh
Sum of electronic and thermal Free Energies -1166.295687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -4.1815 0.2641 4.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4521 -155.9619 -138.9579 -18.4147 -7.7929 -5.9028

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