GENERAL INFO

Title: 000034838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6
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: -988.217070737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4838 -0.9697 0.1786 1.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6437 -115.8907 -135.1296 -0.0857 -2.8992 -6.9236

JOB |

Energies

Energy Value Units
SCF Done: -988.217061262 Eh
Zero-point correction 0.374603 Eh
Thermal correction to Energy 0.394964 Eh
Thermal correction to Enthalpy 0.395908 Eh
Thermal correction to Gibbs Free Energy 0.322911 Eh
Sum of electronic and zero-point Energies -987.842458 Eh
Sum of electronic and thermal Energies -987.822097 Eh
Sum of electronic and thermal Enthalpies -987.821153 Eh
Sum of electronic and thermal Free Energies -987.894150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5116 0.9190 0.2110 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2061 -116.7226 -134.3748 0.2817 3.0632 7.8891

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