GENERAL INFO

Title: 000023345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -671.339951604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7249 -0.9041 0.0000 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5632 -92.7500 -97.8748 0.5610 0.0001 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -671.339951701 Eh
Zero-point correction 0.240023 Eh
Thermal correction to Energy 0.253149 Eh
Thermal correction to Enthalpy 0.254094 Eh
Thermal correction to Gibbs Free Energy 0.197590 Eh
Sum of electronic and zero-point Energies -671.099929 Eh
Sum of electronic and thermal Energies -671.086802 Eh
Sum of electronic and thermal Enthalpies -671.085858 Eh
Sum of electronic and thermal Free Energies -671.142362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7188 -0.9223 0.0000 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4866 -92.7504 -97.8749 0.6113 0.0002 0.0009

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