GENERAL INFO

Title: 000119495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 4 O 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: -1673.40701940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2506 -0.8724 -4.0594 7.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0657 -184.7649 -224.2043 -3.5100 -13.9453 -4.4436

JOB |

Energies

Energy Value Units
SCF Done: -1673.40705176 Eh
Zero-point correction 0.458400 Eh
Thermal correction to Energy 0.489783 Eh
Thermal correction to Enthalpy 0.490727 Eh
Thermal correction to Gibbs Free Energy 0.394657 Eh
Sum of electronic and zero-point Energies -1672.948651 Eh
Sum of electronic and thermal Energies -1672.917269 Eh
Sum of electronic and thermal Enthalpies -1672.916325 Eh
Sum of electronic and thermal Free Energies -1673.012395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6647 0.9158 -3.3214 7.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7652 -187.9954 -224.9942 -4.4159 9.2499 11.8987

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