GENERAL INFO

Title: 000149114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -721.827685233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8677 -4.8912 1.2345 6.3566

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5659 -91.7326 -102.0288 -0.2249 -0.7009 -3.2032

JOB |

Energies

Energy Value Units
SCF Done: -721.827696088 Eh
Zero-point correction 0.249237 Eh
Thermal correction to Energy 0.263886 Eh
Thermal correction to Enthalpy 0.264830 Eh
Thermal correction to Gibbs Free Energy 0.208179 Eh
Sum of electronic and zero-point Energies -721.578459 Eh
Sum of electronic and thermal Energies -721.563810 Eh
Sum of electronic and thermal Enthalpies -721.562866 Eh
Sum of electronic and thermal Free Energies -721.619517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9176 -5.0057 0.0101 6.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0104 -91.8931 -102.8979 -1.3392 -1.3197 -0.5882

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