GENERAL INFO

Title: 000130914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 12 O 3
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: -1655.92986713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9483 0.1452 0.8068 8.9858

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3310 -174.4401 -190.3104 -4.7539 30.9702 14.9455

JOB |

Energies

Energy Value Units
SCF Done: -1655.92985869 Eh
Zero-point correction 0.432289 Eh
Thermal correction to Energy 0.464206 Eh
Thermal correction to Enthalpy 0.465150 Eh
Thermal correction to Gibbs Free Energy 0.361099 Eh
Sum of electronic and zero-point Energies -1655.497569 Eh
Sum of electronic and thermal Energies -1655.465653 Eh
Sum of electronic and thermal Enthalpies -1655.464709 Eh
Sum of electronic and thermal Free Energies -1655.568759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9607 -0.0658 -0.6615 8.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.4092 -173.9714 -191.6629 2.8395 31.8585 -14.0598

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