GENERAL INFO

Title: 000192549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 20 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: -1339.19216486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.4205 0.4205

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8098 -180.0956 -200.6520 6.9711 0.0022 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1339.19213813 Eh
Zero-point correction 0.418145 Eh
Thermal correction to Energy 0.442999 Eh
Thermal correction to Enthalpy 0.443943 Eh
Thermal correction to Gibbs Free Energy 0.364371 Eh
Sum of electronic and zero-point Energies -1338.773993 Eh
Sum of electronic and thermal Energies -1338.749139 Eh
Sum of electronic and thermal Enthalpies -1338.748195 Eh
Sum of electronic and thermal Free Energies -1338.827767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 0.4208 0.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8652 -181.0364 -200.6430 -4.4994 -0.0023 0.0013

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