GENERAL INFO

Title: 000294597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N8
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: -942.946154858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3030 -2.7386 -0.1929 3.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5832 -106.7318 -121.1901 0.5446 -10.6976 0.4817

JOB |

Energies

Energy Value Units
SCF Done: -942.946197851 Eh
Zero-point correction 0.312012 Eh
Thermal correction to Energy 0.332721 Eh
Thermal correction to Enthalpy 0.333665 Eh
Thermal correction to Gibbs Free Energy 0.260776 Eh
Sum of electronic and zero-point Energies -942.634186 Eh
Sum of electronic and thermal Energies -942.613477 Eh
Sum of electronic and thermal Enthalpies -942.612533 Eh
Sum of electronic and thermal Free Energies -942.685422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6798 -3.1630 0.1131 3.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7132 -107.5531 -124.3097 -1.9192 -4.0668 2.7742

Report data Creative Commons License
This HTML file Creative Commons License