GENERAL INFO

Title: 000136799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69298
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: -557.182746687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6836 0.4061 -0.0002 2.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3861 -82.4928 -79.6125 -0.2409 0.0007 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -557.182748600 Eh
Zero-point correction 0.220932 Eh
Thermal correction to Energy 0.232743 Eh
Thermal correction to Enthalpy 0.233687 Eh
Thermal correction to Gibbs Free Energy 0.183251 Eh
Sum of electronic and zero-point Energies -556.961816 Eh
Sum of electronic and thermal Energies -556.950006 Eh
Sum of electronic and thermal Enthalpies -556.949062 Eh
Sum of electronic and thermal Free Energies -556.999498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6811 0.4219 -0.0002 2.7141

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7056 -82.5295 -79.6126 -0.2398 0.0009 -0.0029

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