GENERAL INFO

Title: 000160723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -795.577263771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0320 2.8848 -0.0163 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7213 -102.3510 -110.4084 -0.3114 0.0862 -0.0774

JOB |

Energies

Energy Value Units
SCF Done: -795.577262854 Eh
Zero-point correction 0.296564 Eh
Thermal correction to Energy 0.314884 Eh
Thermal correction to Enthalpy 0.315829 Eh
Thermal correction to Gibbs Free Energy 0.249420 Eh
Sum of electronic and zero-point Energies -795.280699 Eh
Sum of electronic and thermal Energies -795.262378 Eh
Sum of electronic and thermal Enthalpies -795.261434 Eh
Sum of electronic and thermal Free Energies -795.327842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0256 2.8849 -0.0022 2.8850

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7158 -102.3937 -110.4093 0.7213 0.0042 -0.0138

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