GENERAL INFO

Title: 000255330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H20N6O7
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: -1855.43669372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -14.1491 0.0032 14.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-334.1167 -259.2823 -216.8072 -0.0016 -61.1737 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1855.43669213 Eh
Zero-point correction 0.428967 Eh
Thermal correction to Energy 0.462821 Eh
Thermal correction to Enthalpy 0.463765 Eh
Thermal correction to Gibbs Free Energy 0.355954 Eh
Sum of electronic and zero-point Energies -1855.007725 Eh
Sum of electronic and thermal Energies -1854.973871 Eh
Sum of electronic and thermal Enthalpies -1854.972927 Eh
Sum of electronic and thermal Free Energies -1855.080738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 14.1491 0.0000 14.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.7125 -257.7098 -218.2126 0.0010 62.4908 -0.0005

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