GENERAL INFO

Title: 000112377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88086
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: -1146.38226039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7356 -1.0669 0.4423 1.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2535 -149.8036 -172.4522 -4.8050 -3.0851 0.2960

JOB |

Energies

Energy Value Units
SCF Done: -1146.38227268 Eh
Zero-point correction 0.421210 Eh
Thermal correction to Energy 0.446364 Eh
Thermal correction to Enthalpy 0.447308 Eh
Thermal correction to Gibbs Free Energy 0.364405 Eh
Sum of electronic and zero-point Energies -1145.961062 Eh
Sum of electronic and thermal Energies -1145.935909 Eh
Sum of electronic and thermal Enthalpies -1145.934964 Eh
Sum of electronic and thermal Free Energies -1146.017868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7524 1.0879 -0.3545 1.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4685 -150.0119 -172.1484 4.3279 4.4984 1.8622

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