GENERAL INFO

Title: 000161604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1
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: -557.126702598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6627 -0.9624 -0.2164 1.9333

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1358 -77.5929 -85.2020 -2.0006 -1.4344 3.3231

JOB |

Energies

Energy Value Units
SCF Done: -557.126676427 Eh
Zero-point correction 0.221181 Eh
Thermal correction to Energy 0.232874 Eh
Thermal correction to Enthalpy 0.233818 Eh
Thermal correction to Gibbs Free Energy 0.182952 Eh
Sum of electronic and zero-point Energies -556.905495 Eh
Sum of electronic and thermal Energies -556.893802 Eh
Sum of electronic and thermal Enthalpies -556.892858 Eh
Sum of electronic and thermal Free Energies -556.943724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6304 1.0352 0.0838 1.9331

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7470 -76.2902 -86.3598 -2.5310 0.1370 -1.0306

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