GENERAL INFO

Title: 000160903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -686.135990347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3800 2.7777 0.7928 2.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8710 -92.4406 -92.1775 11.2026 3.9394 0.8068

JOB |

Energies

Energy Value Units
SCF Done: -686.135990217 Eh
Zero-point correction 0.289017 Eh
Thermal correction to Energy 0.304031 Eh
Thermal correction to Enthalpy 0.304975 Eh
Thermal correction to Gibbs Free Energy 0.245593 Eh
Sum of electronic and zero-point Energies -685.846973 Eh
Sum of electronic and thermal Energies -685.831959 Eh
Sum of electronic and thermal Enthalpies -685.831015 Eh
Sum of electronic and thermal Free Energies -685.890397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 -2.8255 -0.6038 2.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9370 -91.9976 -92.7044 11.3903 1.7763 0.0349

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