GENERAL INFO

Title: 000059877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 O 2
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: -1130.78023173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1477 -1.0489 -0.5851 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9226 -146.8384 -143.9731 18.8993 -4.2953 -3.8590

JOB |

Energies

Energy Value Units
SCF Done: -1130.78009499 Eh
Zero-point correction 0.465373 Eh
Thermal correction to Energy 0.491308 Eh
Thermal correction to Enthalpy 0.492252 Eh
Thermal correction to Gibbs Free Energy 0.406215 Eh
Sum of electronic and zero-point Energies -1130.314722 Eh
Sum of electronic and thermal Energies -1130.288787 Eh
Sum of electronic and thermal Enthalpies -1130.287843 Eh
Sum of electronic and thermal Free Energies -1130.373880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1621 -1.1963 0.0791 1.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9882 -148.7428 -141.7816 -15.3437 -11.8831 1.2747

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