GENERAL INFO

Title: 000245805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H26N8
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: -1442.45841791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -0.9488 0.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.2815 -162.8064 -210.0815 27.6496 0.0100 0.0259

JOB |

Energies

Energy Value Units
SCF Done: -1442.45844159 Eh
Zero-point correction 0.475411 Eh
Thermal correction to Energy 0.507033 Eh
Thermal correction to Enthalpy 0.507977 Eh
Thermal correction to Gibbs Free Energy 0.410242 Eh
Sum of electronic and zero-point Energies -1441.983031 Eh
Sum of electronic and thermal Energies -1441.951409 Eh
Sum of electronic and thermal Enthalpies -1441.950464 Eh
Sum of electronic and thermal Free Energies -1442.048200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.9486 0.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.1850 -164.8980 -210.2690 21.0970 0.0015 -0.0002

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