GENERAL INFO

Title: 000080721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50445
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: -721.815406151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7693 -1.2991 -0.0334 4.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1611 -81.9099 -107.9917 -1.9339 1.2981 1.4908

JOB |

Energies

Energy Value Units
SCF Done: -721.815434327 Eh
Zero-point correction 0.247243 Eh
Thermal correction to Energy 0.262930 Eh
Thermal correction to Enthalpy 0.263874 Eh
Thermal correction to Gibbs Free Energy 0.203051 Eh
Sum of electronic and zero-point Energies -721.568191 Eh
Sum of electronic and thermal Energies -721.552505 Eh
Sum of electronic and thermal Enthalpies -721.551560 Eh
Sum of electronic and thermal Free Energies -721.612384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8398 1.0004 0.1079 4.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6645 -82.0009 -108.0847 0.5130 -0.1428 0.8929

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