GENERAL INFO

Title: 000244120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N5O2
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: -1278.31215585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2447 4.7112 6.0511 7.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8649 -161.0247 -170.8934 2.3620 -0.4983 12.5924

JOB |

Energies

Energy Value Units
SCF Done: -1278.31211773 Eh
Zero-point correction 0.481719 Eh
Thermal correction to Energy 0.509157 Eh
Thermal correction to Enthalpy 0.510102 Eh
Thermal correction to Gibbs Free Energy 0.418547 Eh
Sum of electronic and zero-point Energies -1277.830398 Eh
Sum of electronic and thermal Energies -1277.802960 Eh
Sum of electronic and thermal Enthalpies -1277.802016 Eh
Sum of electronic and thermal Free Energies -1277.893570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3075 -6.2900 -4.3540 7.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8846 -154.5605 -177.5283 -1.8921 0.9334 7.3213

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