GENERAL INFO

Title: 000288970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24N2
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: -1227.24779958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7923 -2.3089 0.4693 2.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9569 -182.6391 -164.0454 2.4498 8.3675 2.2794

JOB |

Energies

Energy Value Units
SCF Done: -1227.24772359 Eh
Zero-point correction 0.441093 Eh
Thermal correction to Energy 0.466448 Eh
Thermal correction to Enthalpy 0.467392 Eh
Thermal correction to Gibbs Free Energy 0.381520 Eh
Sum of electronic and zero-point Energies -1226.806631 Eh
Sum of electronic and thermal Energies -1226.781275 Eh
Sum of electronic and thermal Enthalpies -1226.780331 Eh
Sum of electronic and thermal Free Energies -1226.866204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4886 1.8758 1.5575 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3292 -172.1654 -173.9192 6.8747 -5.2476 -9.6815

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