GENERAL INFO

Title: 000002016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -705.051098430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.1114 -0.3168 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3585 -65.0605 -104.9764 -0.0015 0.0071 1.0258

JOB |

Energies

Energy Value Units
SCF Done: -705.051099923 Eh
Zero-point correction 0.254335 Eh
Thermal correction to Energy 0.268359 Eh
Thermal correction to Enthalpy 0.269303 Eh
Thermal correction to Gibbs Free Energy 0.214452 Eh
Sum of electronic and zero-point Energies -704.796765 Eh
Sum of electronic and thermal Energies -704.782741 Eh
Sum of electronic and thermal Enthalpies -704.781797 Eh
Sum of electronic and thermal Free Energies -704.836648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.6688 -0.2878 2.6843

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.3582 -65.5816 -104.9917 -0.0007 0.0015 0.6433

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