GENERAL INFO

Title: 000023541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 N 8
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: -1366.35878008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.9471 -0.0044 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0720 -193.0242 -169.0930 -0.0105 15.7735 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -1366.35877697 Eh
Zero-point correction 0.463371 Eh
Thermal correction to Energy 0.494567 Eh
Thermal correction to Enthalpy 0.495512 Eh
Thermal correction to Gibbs Free Energy 0.397456 Eh
Sum of electronic and zero-point Energies -1365.895405 Eh
Sum of electronic and thermal Energies -1365.864210 Eh
Sum of electronic and thermal Enthalpies -1365.863265 Eh
Sum of electronic and thermal Free Energies -1365.961321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0009 -6.9471 6.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2002 -168.9652 -193.8018 -15.9343 -0.0031 -0.0005

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