GENERAL INFO

Title: 000115840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 5 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: -1652.23932779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8363 0.3784 1.0585 4.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8918 -211.9477 -202.5044 10.1429 0.1967 -5.2749

JOB |

Energies

Energy Value Units
SCF Done: -1652.23930295 Eh
Zero-point correction 0.443727 Eh
Thermal correction to Energy 0.476853 Eh
Thermal correction to Enthalpy 0.477797 Eh
Thermal correction to Gibbs Free Energy 0.375378 Eh
Sum of electronic and zero-point Energies -1651.795575 Eh
Sum of electronic and thermal Energies -1651.762450 Eh
Sum of electronic and thermal Enthalpies -1651.761506 Eh
Sum of electronic and thermal Free Energies -1651.863925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6598 1.3741 1.0215 4.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7562 -215.7736 -200.1325 2.9760 -4.1078 -0.4405

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