GENERAL INFO

Title: 000005519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 6
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: -1334.19678332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 1.2679 0.0101 1.2680

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3122 -169.4336 -173.8216 0.0332 -1.9881 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1334.19671440 Eh
Zero-point correction 0.488703 Eh
Thermal correction to Energy 0.517402 Eh
Thermal correction to Enthalpy 0.518346 Eh
Thermal correction to Gibbs Free Energy 0.418928 Eh
Sum of electronic and zero-point Energies -1333.708012 Eh
Sum of electronic and thermal Energies -1333.679312 Eh
Sum of electronic and thermal Enthalpies -1333.678368 Eh
Sum of electronic and thermal Free Energies -1333.777787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 1.2684 0.0042 1.2684

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1212 -169.2408 -174.0146 0.0003 -1.4407 -0.0048

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