GENERAL INFO

Title: 000190292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116513
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: -595.234237705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3417 -0.3480 -0.0799 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6950 -75.8272 -92.0827 -3.8005 -0.6517 -0.5891

JOB |

Energies

Energy Value Units
SCF Done: -595.234240909 Eh
Zero-point correction 0.229055 Eh
Thermal correction to Energy 0.240811 Eh
Thermal correction to Enthalpy 0.241755 Eh
Thermal correction to Gibbs Free Energy 0.191633 Eh
Sum of electronic and zero-point Energies -595.005186 Eh
Sum of electronic and thermal Energies -594.993430 Eh
Sum of electronic and thermal Enthalpies -594.992486 Eh
Sum of electronic and thermal Free Energies -595.042608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3371 0.3742 0.0936 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2568 -75.9101 -92.0841 3.9019 0.6157 -0.7230

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