GENERAL INFO

Title: 000129013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 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: -1138.36325058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9941 -5.9413 0.6740 6.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9859 -156.3064 -139.9013 -14.8475 -1.1588 0.8963

JOB |

Energies

Energy Value Units
SCF Done: -1138.36317059 Eh
Zero-point correction 0.375840 Eh
Thermal correction to Energy 0.399312 Eh
Thermal correction to Enthalpy 0.400256 Eh
Thermal correction to Gibbs Free Energy 0.322088 Eh
Sum of electronic and zero-point Energies -1137.987330 Eh
Sum of electronic and thermal Energies -1137.963859 Eh
Sum of electronic and thermal Enthalpies -1137.962914 Eh
Sum of electronic and thermal Free Energies -1138.041082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8488 -5.9838 0.4515 6.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5850 -157.6698 -140.1781 14.5289 -4.0008 2.5787

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