GENERAL INFO

Title: 000164067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 5 O 4
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: -1428.62305920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7508 -8.8863 0.6637 10.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6858 -183.8534 -190.4700 49.7846 -53.1358 4.1944

JOB |

Energies

Energy Value Units
SCF Done: -1428.62295774 Eh
Zero-point correction 0.490205 Eh
Thermal correction to Energy 0.520840 Eh
Thermal correction to Enthalpy 0.521785 Eh
Thermal correction to Gibbs Free Energy 0.424089 Eh
Sum of electronic and zero-point Energies -1428.132753 Eh
Sum of electronic and thermal Energies -1428.102117 Eh
Sum of electronic and thermal Enthalpies -1428.101173 Eh
Sum of electronic and thermal Free Energies -1428.198869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3348 8.2991 -3.7828 10.0983

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2431 -185.6564 -187.9611 70.8603 20.8172 -6.9158

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