GENERAL INFO

Title: 000048882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -910.855491210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4794 -1.5052 0.3440 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7295 -125.5928 -115.9258 6.8889 5.9449 4.2963

JOB |

Energies

Energy Value Units
SCF Done: -910.855423255 Eh
Zero-point correction 0.334154 Eh
Thermal correction to Energy 0.354766 Eh
Thermal correction to Enthalpy 0.355711 Eh
Thermal correction to Gibbs Free Energy 0.282788 Eh
Sum of electronic and zero-point Energies -910.521269 Eh
Sum of electronic and thermal Energies -910.500657 Eh
Sum of electronic and thermal Enthalpies -910.499713 Eh
Sum of electronic and thermal Free Energies -910.572635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4666 1.4684 0.4897 1.6167

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6712 -125.4080 -117.5691 7.7243 -7.5172 -4.3808

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