GENERAL INFO

Title: 000105206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4
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: -684.985695497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2533 0.0000 0.0000 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8335 -88.2221 -98.8314 0.0000 0.0008 -0.8348

JOB |

Energies

Energy Value Units
SCF Done: -684.985695641 Eh
Zero-point correction 0.265027 Eh
Thermal correction to Energy 0.280427 Eh
Thermal correction to Enthalpy 0.281371 Eh
Thermal correction to Gibbs Free Energy 0.221898 Eh
Sum of electronic and zero-point Energies -684.720669 Eh
Sum of electronic and thermal Energies -684.705268 Eh
Sum of electronic and thermal Enthalpies -684.704324 Eh
Sum of electronic and thermal Free Energies -684.763797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2533 0.0000 0.0001 4.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6099 -88.2201 -98.8333 0.0001 0.0000 0.8222

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