GENERAL INFO

Title: 000169139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -725.493582650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5562 0.0036 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8622 -82.8737 -114.3253 0.0001 0.0268 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -725.493582649 Eh
Zero-point correction 0.236223 Eh
Thermal correction to Energy 0.249976 Eh
Thermal correction to Enthalpy 0.250920 Eh
Thermal correction to Gibbs Free Energy 0.197101 Eh
Sum of electronic and zero-point Energies -725.257359 Eh
Sum of electronic and thermal Energies -725.243607 Eh
Sum of electronic and thermal Enthalpies -725.242662 Eh
Sum of electronic and thermal Free Energies -725.296482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5562 0.0036 3.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8622 -83.3546 -114.3253 0.0000 0.0268 -0.0116

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