GENERAL INFO

Title: 000147936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1059.53453642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6816 5.1045 0.4732 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6411 -137.1991 -143.3713 -0.2685 9.0589 -0.8835

JOB |

Energies

Energy Value Units
SCF Done: -1059.53454502 Eh
Zero-point correction 0.376753 Eh
Thermal correction to Energy 0.400746 Eh
Thermal correction to Enthalpy 0.401691 Eh
Thermal correction to Gibbs Free Energy 0.321291 Eh
Sum of electronic and zero-point Energies -1059.157792 Eh
Sum of electronic and thermal Energies -1059.133799 Eh
Sum of electronic and thermal Enthalpies -1059.132855 Eh
Sum of electronic and thermal Free Energies -1059.213254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6834 5.1101 -0.4045 5.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2492 -137.1205 -143.7445 0.1503 8.3380 0.9247

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