GENERAL INFO

Title: 000058165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 O 1
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: -1055.69154982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5194 -2.0825 -3.1347 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4826 -143.7629 -148.2504 21.0884 2.0255 -13.2023

JOB |

Energies

Energy Value Units
SCF Done: -1055.69155790 Eh
Zero-point correction 0.460000 Eh
Thermal correction to Energy 0.485039 Eh
Thermal correction to Enthalpy 0.485983 Eh
Thermal correction to Gibbs Free Energy 0.402579 Eh
Sum of electronic and zero-point Energies -1055.231558 Eh
Sum of electronic and thermal Energies -1055.206519 Eh
Sum of electronic and thermal Enthalpies -1055.205575 Eh
Sum of electronic and thermal Free Energies -1055.288979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2722 2.8720 2.8440 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9578 -151.6341 -145.9358 -20.1640 0.4172 -12.9627

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