GENERAL INFO

Title: 000092485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59946
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: -557.164361692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4380 -1.3558 0.0004 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2347 -79.3081 -79.7212 -3.0008 0.0007 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -557.164368399 Eh
Zero-point correction 0.220764 Eh
Thermal correction to Energy 0.232085 Eh
Thermal correction to Enthalpy 0.233029 Eh
Thermal correction to Gibbs Free Energy 0.181730 Eh
Sum of electronic and zero-point Energies -556.943605 Eh
Sum of electronic and thermal Energies -556.932284 Eh
Sum of electronic and thermal Enthalpies -556.931340 Eh
Sum of electronic and thermal Free Energies -556.982638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4630 -1.3099 0.0001 2.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3520 -79.5154 -79.7213 2.6951 -0.0002 -0.0025

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