GENERAL INFO

Title: 000083575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 6 O 5
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: -1706.24382746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7711 2.1180 -5.4010 11.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-304.0130 -219.9994 -228.4061 -0.3088 13.7200 -27.7535

JOB |

Energies

Energy Value Units
SCF Done: -1706.24384250 Eh
Zero-point correction 0.437543 Eh
Thermal correction to Energy 0.471830 Eh
Thermal correction to Enthalpy 0.472774 Eh
Thermal correction to Gibbs Free Energy 0.362200 Eh
Sum of electronic and zero-point Energies -1705.806300 Eh
Sum of electronic and thermal Energies -1705.772013 Eh
Sum of electronic and thermal Enthalpies -1705.771069 Eh
Sum of electronic and thermal Free Energies -1705.881642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2211 1.9224 -6.3553 11.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.0908 -234.9507 -216.5124 -7.7920 21.7662 -23.4072

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