GENERAL INFO

Title: 000096896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63901
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: -724.239456590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 0.0000 0.0001 0.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8381 -97.6447 -109.5284 -0.0002 0.0010 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -724.239456590 Eh
Zero-point correction 0.212455 Eh
Thermal correction to Energy 0.224544 Eh
Thermal correction to Enthalpy 0.225489 Eh
Thermal correction to Gibbs Free Energy 0.174164 Eh
Sum of electronic and zero-point Energies -724.027002 Eh
Sum of electronic and thermal Energies -724.014912 Eh
Sum of electronic and thermal Enthalpies -724.013968 Eh
Sum of electronic and thermal Free Energies -724.065292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5353 0.0000 0.0001 0.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8371 -97.6447 -109.5284 0.0000 0.0012 -0.0005

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