GENERAL INFO

Title: 000186665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 17 N 1
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: -1130.48415191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0017 1.5506 0.2543 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7004 -144.7168 -174.9221 3.0726 -1.1363 0.7359

JOB |

Energies

Energy Value Units
SCF Done: -1130.48415525 Eh
Zero-point correction 0.357230 Eh
Thermal correction to Energy 0.377465 Eh
Thermal correction to Enthalpy 0.378409 Eh
Thermal correction to Gibbs Free Energy 0.309239 Eh
Sum of electronic and zero-point Energies -1130.126925 Eh
Sum of electronic and thermal Energies -1130.106691 Eh
Sum of electronic and thermal Enthalpies -1130.105747 Eh
Sum of electronic and thermal Free Energies -1130.174916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9899 1.5580 0.2549 1.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5103 -144.7891 -174.9242 2.8676 -1.0790 0.7854

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