GENERAL INFO

Title: 000297931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H24N2
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: -1037.04456134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9003 -2.1971 0.4148 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5660 -133.3815 -154.5048 -6.6251 -4.3349 0.9429

JOB |

Energies

Energy Value Units
SCF Done: -1037.04436266 Eh
Zero-point correction 0.413911 Eh
Thermal correction to Energy 0.434637 Eh
Thermal correction to Enthalpy 0.435581 Eh
Thermal correction to Gibbs Free Energy 0.363587 Eh
Sum of electronic and zero-point Energies -1036.630452 Eh
Sum of electronic and thermal Energies -1036.609726 Eh
Sum of electronic and thermal Enthalpies -1036.608782 Eh
Sum of electronic and thermal Free Energies -1036.680776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8126 -2.3062 -0.0996 2.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8279 -134.6030 -154.6116 7.8134 -5.5129 -2.5003

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