GENERAL INFO

Title: 000044303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28826
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: -557.182819468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1008 -0.2725 -0.0020 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6695 -79.7762 -82.3277 0.6078 -0.0099 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -557.182819237 Eh
Zero-point correction 0.221018 Eh
Thermal correction to Energy 0.232838 Eh
Thermal correction to Enthalpy 0.233782 Eh
Thermal correction to Gibbs Free Energy 0.183329 Eh
Sum of electronic and zero-point Energies -556.961801 Eh
Sum of electronic and thermal Energies -556.949981 Eh
Sum of electronic and thermal Enthalpies -556.949037 Eh
Sum of electronic and thermal Free Energies -556.999490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1002 0.2771 0.0020 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9411 -79.7998 -82.3277 -0.6612 0.0096 -0.0012

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