GENERAL INFO

Title: 000292341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1037.03586280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0063 1.2568 1.6465 2.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6010 -147.5366 -137.3635 -0.4572 0.6185 -7.8563

JOB |

Energies

Energy Value Units
SCF Done: -1037.03578823 Eh
Zero-point correction 0.415860 Eh
Thermal correction to Energy 0.437460 Eh
Thermal correction to Enthalpy 0.438404 Eh
Thermal correction to Gibbs Free Energy 0.362914 Eh
Sum of electronic and zero-point Energies -1036.619928 Eh
Sum of electronic and thermal Energies -1036.598328 Eh
Sum of electronic and thermal Enthalpies -1036.597384 Eh
Sum of electronic and thermal Free Energies -1036.672874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 1.1484 -1.6994 2.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0894 -147.3946 -138.2034 -2.5359 -1.3377 8.2697

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