GENERAL INFO

Title: 000091273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59240
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: -1240.23143625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2844 0.8012 1.8366 3.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3151 -172.8855 -172.5022 -4.1472 -1.3721 10.0361

JOB |

Energies

Energy Value Units
SCF Done: -1240.23130718 Eh
Zero-point correction 0.480461 Eh
Thermal correction to Energy 0.503760 Eh
Thermal correction to Enthalpy 0.504704 Eh
Thermal correction to Gibbs Free Energy 0.425778 Eh
Sum of electronic and zero-point Energies -1239.750846 Eh
Sum of electronic and thermal Energies -1239.727548 Eh
Sum of electronic and thermal Enthalpies -1239.726603 Eh
Sum of electronic and thermal Free Energies -1239.805529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2815 -0.3959 1.9673 3.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7219 -177.0572 -168.3434 -3.7593 2.0584 -8.9983

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