GENERAL INFO

Title: 000017534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -747.498803369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6403 2.0851 0.0009 2.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0729 -85.6211 -120.3504 4.6093 0.0026 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -747.498806072 Eh
Zero-point correction 0.253954 Eh
Thermal correction to Energy 0.268027 Eh
Thermal correction to Enthalpy 0.268971 Eh
Thermal correction to Gibbs Free Energy 0.213451 Eh
Sum of electronic and zero-point Energies -747.244853 Eh
Sum of electronic and thermal Energies -747.230779 Eh
Sum of electronic and thermal Enthalpies -747.229835 Eh
Sum of electronic and thermal Free Energies -747.285355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6670 2.0638 0.0009 2.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0411 -85.9175 -120.3505 4.5647 0.0026 0.0044

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