GENERAL INFO

Title: 000167514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8
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: -1057.09401845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 0.0308 0.9416 0.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3758 -86.4795 -140.9471 -28.2588 0.0570 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -1057.09396995 Eh
Zero-point correction 0.328410 Eh
Thermal correction to Energy 0.351841 Eh
Thermal correction to Enthalpy 0.352786 Eh
Thermal correction to Gibbs Free Energy 0.273572 Eh
Sum of electronic and zero-point Energies -1056.765560 Eh
Sum of electronic and thermal Energies -1056.742129 Eh
Sum of electronic and thermal Enthalpies -1056.741184 Eh
Sum of electronic and thermal Free Energies -1056.820398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0273 -0.0193 -0.9422 0.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5078 -122.3522 -141.0460 19.2134 -0.0501 0.0328

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