GENERAL INFO

Title: 000186216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 36 H 22 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: -1492.58515078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7663 1.2588 0.1312 1.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5406 -211.7532 -198.7287 10.1536 0.9132 -3.4443

JOB |

Energies

Energy Value Units
SCF Done: -1492.58506917 Eh
Zero-point correction 0.463934 Eh
Thermal correction to Energy 0.491174 Eh
Thermal correction to Enthalpy 0.492118 Eh
Thermal correction to Gibbs Free Energy 0.405203 Eh
Sum of electronic and zero-point Energies -1492.121135 Eh
Sum of electronic and thermal Energies -1492.093895 Eh
Sum of electronic and thermal Enthalpies -1492.092951 Eh
Sum of electronic and thermal Free Energies -1492.179866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1868 -0.7187 0.5165 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6020 -198.4518 -201.9521 11.7699 -6.0062 4.6855

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