GENERAL INFO

Title: 000181098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.267569086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7335 0.0810 1.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1800 -74.0116 -94.9135 -0.0003 0.0078 0.9855

JOB |

Energies

Energy Value Units
SCF Done: -595.267576346 Eh
Zero-point correction 0.227861 Eh
Thermal correction to Energy 0.240617 Eh
Thermal correction to Enthalpy 0.241561 Eh
Thermal correction to Gibbs Free Energy 0.188233 Eh
Sum of electronic and zero-point Energies -595.039715 Eh
Sum of electronic and thermal Energies -595.026959 Eh
Sum of electronic and thermal Enthalpies -595.026015 Eh
Sum of electronic and thermal Free Energies -595.079343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7353 0.0007 1.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1794 -74.0555 -94.9602 0.0000 0.0084 -0.0015

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