GENERAL INFO

Title: 000126100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65715
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: -1631.33404538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1911 -15.3610 -1.1828 17.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4253 -207.1239 -217.1450 -54.3871 -2.1714 -0.2818

JOB |

Energies

Energy Value Units
SCF Done: -1631.33410510 Eh
Zero-point correction 0.444011 Eh
Thermal correction to Energy 0.473739 Eh
Thermal correction to Enthalpy 0.474683 Eh
Thermal correction to Gibbs Free Energy 0.382253 Eh
Sum of electronic and zero-point Energies -1630.890094 Eh
Sum of electronic and thermal Energies -1630.860366 Eh
Sum of electronic and thermal Enthalpies -1630.859422 Eh
Sum of electronic and thermal Free Energies -1630.951852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0121 -14.7627 -1.9106 17.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7734 -216.2350 -217.0946 -43.9763 -4.4827 -0.0643

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