GENERAL INFO

Title: 000215312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N5O2
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: -1159.28441230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5012 7.4866 0.5878 7.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6545 -134.4687 -159.0326 -12.6329 5.6100 0.5121

JOB |

Energies

Energy Value Units
SCF Done: -1159.28440283 Eh
Zero-point correction 0.372941 Eh
Thermal correction to Energy 0.396948 Eh
Thermal correction to Enthalpy 0.397892 Eh
Thermal correction to Gibbs Free Energy 0.316434 Eh
Sum of electronic and zero-point Energies -1158.911462 Eh
Sum of electronic and thermal Energies -1158.887455 Eh
Sum of electronic and thermal Enthalpies -1158.886511 Eh
Sum of electronic and thermal Free Energies -1158.967969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 -7.5204 0.2631 7.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5425 -137.1794 -158.7713 12.1677 -7.3457 -1.6475

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