GENERAL INFO

Title: 000133388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 19 N 3 O 9
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: -1841.19164032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1081 -0.0944 1.5235 3.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5381 -183.4965 -213.8626 0.1398 2.4084 -3.4109

JOB |

Energies

Energy Value Units
SCF Done: -1841.19164602 Eh
Zero-point correction 0.403548 Eh
Thermal correction to Energy 0.438583 Eh
Thermal correction to Enthalpy 0.439527 Eh
Thermal correction to Gibbs Free Energy 0.331996 Eh
Sum of electronic and zero-point Energies -1840.788098 Eh
Sum of electronic and thermal Energies -1840.753063 Eh
Sum of electronic and thermal Enthalpies -1840.752119 Eh
Sum of electronic and thermal Free Energies -1840.859650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9086 0.3881 -1.8385 3.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2948 -183.7567 -213.1596 1.6995 5.1100 -2.8075

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