GENERAL INFO

Title: 000154108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 N 2
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: -724.248235239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1709 0.0001 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7595 -92.7575 -108.6298 0.0000 -1.7379 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -724.248237338 Eh
Zero-point correction 0.213369 Eh
Thermal correction to Energy 0.225415 Eh
Thermal correction to Enthalpy 0.226359 Eh
Thermal correction to Gibbs Free Energy 0.175097 Eh
Sum of electronic and zero-point Energies -724.034869 Eh
Sum of electronic and thermal Energies -724.022823 Eh
Sum of electronic and thermal Enthalpies -724.021878 Eh
Sum of electronic and thermal Free Energies -724.073141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.1710 0.0000 3.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7730 -92.9177 -108.6162 0.0000 -1.7799 0.0000

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