GENERAL INFO

Title: 000164913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1409.09429440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0044 0.0000 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5072 -206.5127 -176.0124 -1.1976 5.6017 4.0332

JOB |

Energies

Energy Value Units
SCF Done: -1409.09424742 Eh
Zero-point correction 0.470470 Eh
Thermal correction to Energy 0.502480 Eh
Thermal correction to Enthalpy 0.503424 Eh
Thermal correction to Gibbs Free Energy 0.400895 Eh
Sum of electronic and zero-point Energies -1408.623777 Eh
Sum of electronic and thermal Energies -1408.591767 Eh
Sum of electronic and thermal Enthalpies -1408.590823 Eh
Sum of electronic and thermal Free Energies -1408.693353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0006 -0.0043 0.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7477 -175.2048 -207.0914 6.2211 -0.0907 0.0981

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