GENERAL INFO

Title: 000028510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23050
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: -725.424038526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8252 -6.9474 1.2350 7.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6960 -96.9592 -102.0668 -21.2767 0.9729 6.3635

JOB |

Energies

Energy Value Units
SCF Done: -725.424016720 Eh
Zero-point correction 0.233718 Eh
Thermal correction to Energy 0.248032 Eh
Thermal correction to Enthalpy 0.248976 Eh
Thermal correction to Gibbs Free Energy 0.190478 Eh
Sum of electronic and zero-point Energies -725.190298 Eh
Sum of electronic and thermal Energies -725.175984 Eh
Sum of electronic and thermal Enthalpies -725.175040 Eh
Sum of electronic and thermal Free Energies -725.233539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 -7.2393 0.8360 7.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5035 -110.4690 -100.5057 21.4080 -6.2683 -1.2241

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