GENERAL INFO

Title: 000005378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 5 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: -1240.23265586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4207 0.9929 -1.3605 2.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6345 -177.6490 -164.7659 7.9986 -2.2054 5.9809

JOB |

Energies

Energy Value Units
SCF Done: -1240.23259664 Eh
Zero-point correction 0.481390 Eh
Thermal correction to Energy 0.505954 Eh
Thermal correction to Enthalpy 0.506898 Eh
Thermal correction to Gibbs Free Energy 0.422985 Eh
Sum of electronic and zero-point Energies -1239.751207 Eh
Sum of electronic and thermal Energies -1239.726643 Eh
Sum of electronic and thermal Enthalpies -1239.725698 Eh
Sum of electronic and thermal Free Energies -1239.809611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4143 -0.9465 1.4049 2.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1683 -176.9466 -165.3456 -8.1249 2.4772 6.4947

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