GENERAL INFO

Title: 000028511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -667.711198163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3338 -6.1932 -0.5003 6.6372

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5134 -92.3241 -97.3002 -22.4637 -0.4377 2.8682

JOB |

Energies

Energy Value Units
SCF Done: -667.711171804 Eh
Zero-point correction 0.253146 Eh
Thermal correction to Energy 0.268408 Eh
Thermal correction to Enthalpy 0.269352 Eh
Thermal correction to Gibbs Free Energy 0.209010 Eh
Sum of electronic and zero-point Energies -667.458026 Eh
Sum of electronic and thermal Energies -667.442764 Eh
Sum of electronic and thermal Enthalpies -667.441819 Eh
Sum of electronic and thermal Free Energies -667.502162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6122 -6.3987 0.7127 6.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0833 -97.7903 -97.2106 24.1651 -1.6099 -2.3043

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