GENERAL INFO

Title: 000170512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -762.285413391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5601 -0.3199 -0.5030 5.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2776 -102.1565 -109.9597 0.8524 1.9768 -0.9278

JOB |

Energies

Energy Value Units
SCF Done: -762.285427957 Eh
Zero-point correction 0.298458 Eh
Thermal correction to Energy 0.314531 Eh
Thermal correction to Enthalpy 0.315475 Eh
Thermal correction to Gibbs Free Energy 0.255034 Eh
Sum of electronic and zero-point Energies -761.986970 Eh
Sum of electronic and thermal Energies -761.970897 Eh
Sum of electronic and thermal Enthalpies -761.969953 Eh
Sum of electronic and thermal Free Energies -762.030394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5843 -0.0106 0.2893 5.5918

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3260 -102.2630 -110.0814 -0.3526 0.7054 1.1993

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