GENERAL INFO

Title: 000186701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 18 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: -1337.97073426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0015 0.0026 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4034 -162.8851 -206.8157 1.7888 0.0222 -0.6803

JOB |

Energies

Energy Value Units
SCF Done: -1337.97075589 Eh
Zero-point correction 0.397305 Eh
Thermal correction to Energy 0.419443 Eh
Thermal correction to Enthalpy 0.420387 Eh
Thermal correction to Gibbs Free Energy 0.346941 Eh
Sum of electronic and zero-point Energies -1337.573451 Eh
Sum of electronic and thermal Energies -1337.551313 Eh
Sum of electronic and thermal Enthalpies -1337.550369 Eh
Sum of electronic and thermal Free Energies -1337.623815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 0.0016 -0.0026 0.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4772 -162.8010 -206.8260 -2.1511 0.0066 0.0024

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