GENERAL INFO

Title: 000024484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -909.722108971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 8.5926 -0.0027 8.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7910 -91.1964 -120.5719 -0.0081 -0.0685 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -909.722108971 Eh
Zero-point correction 0.312549 Eh
Thermal correction to Energy 0.330096 Eh
Thermal correction to Enthalpy 0.331040 Eh
Thermal correction to Gibbs Free Energy 0.265796 Eh
Sum of electronic and zero-point Energies -909.409560 Eh
Sum of electronic and thermal Energies -909.392013 Eh
Sum of electronic and thermal Enthalpies -909.391069 Eh
Sum of electronic and thermal Free Energies -909.456313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -8.5926 -0.0027 8.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7910 -93.6371 -120.5720 -0.0007 0.0685 0.0088

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