GENERAL INFO

Title: 000143477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 21 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: -1284.98902812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2875 -0.7916 -0.0235 6.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2748 -172.5921 -190.3630 -1.9347 -1.0737 -8.7359

JOB |

Energies

Energy Value Units
SCF Done: -1284.98910708 Eh
Zero-point correction 0.422789 Eh
Thermal correction to Energy 0.447326 Eh
Thermal correction to Enthalpy 0.448271 Eh
Thermal correction to Gibbs Free Energy 0.368032 Eh
Sum of electronic and zero-point Energies -1284.566318 Eh
Sum of electronic and thermal Energies -1284.541781 Eh
Sum of electronic and thermal Enthalpies -1284.540836 Eh
Sum of electronic and thermal Free Energies -1284.621075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3370 0.0394 -0.0289 6.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6803 -171.4832 -191.7125 -0.1069 0.0530 7.2131

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