GENERAL INFO

Title: 000155721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 4
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: -1146.40940059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5759 3.3531 0.4248 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6782 -159.6535 -170.9820 14.9604 -3.3990 6.7726

JOB |

Energies

Energy Value Units
SCF Done: -1146.40938348 Eh
Zero-point correction 0.426451 Eh
Thermal correction to Energy 0.449642 Eh
Thermal correction to Enthalpy 0.450587 Eh
Thermal correction to Gibbs Free Energy 0.372464 Eh
Sum of electronic and zero-point Energies -1145.982932 Eh
Sum of electronic and thermal Energies -1145.959741 Eh
Sum of electronic and thermal Enthalpies -1145.958797 Eh
Sum of electronic and thermal Free Energies -1146.036920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5719 -3.3741 0.2879 6.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8316 -159.2297 -171.5791 15.9143 4.4010 -6.1119

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