GENERAL INFO

Title: 000130794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 6 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: -1667.41499083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6544 1.9827 5.1530 5.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6857 -179.6030 -206.2072 -63.2639 -6.3076 12.3492

JOB |

Energies

Energy Value Units
SCF Done: -1667.41501585 Eh
Zero-point correction 0.427816 Eh
Thermal correction to Energy 0.461197 Eh
Thermal correction to Enthalpy 0.462141 Eh
Thermal correction to Gibbs Free Energy 0.354934 Eh
Sum of electronic and zero-point Energies -1666.987200 Eh
Sum of electronic and thermal Energies -1666.953819 Eh
Sum of electronic and thermal Enthalpies -1666.952875 Eh
Sum of electronic and thermal Free Energies -1667.060082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6858 -2.2649 5.0308 5.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9519 -177.4548 -207.2647 -63.5663 3.2826 -10.7431

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