GENERAL INFO

Title: 000108162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 6 O 4
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: -1631.33565563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8325 12.8542 -2.4545 13.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0817 -231.3877 -205.4986 -36.1243 7.0213 -10.0348

JOB |

Energies

Energy Value Units
SCF Done: -1631.33555045 Eh
Zero-point correction 0.444285 Eh
Thermal correction to Energy 0.473572 Eh
Thermal correction to Enthalpy 0.474516 Eh
Thermal correction to Gibbs Free Energy 0.383371 Eh
Sum of electronic and zero-point Energies -1630.891265 Eh
Sum of electronic and thermal Energies -1630.861978 Eh
Sum of electronic and thermal Enthalpies -1630.861034 Eh
Sum of electronic and thermal Free Energies -1630.952180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8688 12.7007 3.1337 13.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8380 -235.2201 -204.9419 32.3057 7.6961 7.2800

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