GENERAL INFO

Title: 000266266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H24N8O2
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: -1591.53708278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 2.1932 1.6221 2.7279

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9095 -223.0194 -220.2619 -0.2371 0.5340 -2.1805

JOB |

Energies

Energy Value Units
SCF Done: -1591.53705240 Eh
Zero-point correction 0.460313 Eh
Thermal correction to Energy 0.491562 Eh
Thermal correction to Enthalpy 0.492506 Eh
Thermal correction to Gibbs Free Energy 0.391433 Eh
Sum of electronic and zero-point Energies -1591.076740 Eh
Sum of electronic and thermal Energies -1591.045490 Eh
Sum of electronic and thermal Enthalpies -1591.044546 Eh
Sum of electronic and thermal Free Energies -1591.145620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.7204 0.1977 2.7276

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9117 -224.2492 -219.1246 0.0035 0.0757 -0.0140

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