GENERAL INFO

Title: 000025226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17653
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: -724.168943268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1326 7.3577 0.0233 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1381 -117.3697 -99.3852 -0.3486 8.1692 -0.2296

JOB |

Energies

Energy Value Units
SCF Done: -724.169015884 Eh
Zero-point correction 0.207871 Eh
Thermal correction to Energy 0.222751 Eh
Thermal correction to Enthalpy 0.223696 Eh
Thermal correction to Gibbs Free Energy 0.164896 Eh
Sum of electronic and zero-point Energies -723.961145 Eh
Sum of electronic and thermal Energies -723.946265 Eh
Sum of electronic and thermal Enthalpies -723.945320 Eh
Sum of electronic and thermal Free Energies -724.004120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -7.3588 -0.0012 7.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1094 -117.8430 -101.4047 -0.0414 -7.6251 -0.0045

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