GENERAL INFO

Title: 000134061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 21 N 1 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: -1847.15634553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3557 -0.7900 2.1109 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8912 -224.6753 -224.3335 8.4493 -2.3504 9.6312

JOB |

Energies

Energy Value Units
SCF Done: -1847.15635016 Eh
Zero-point correction 0.439339 Eh
Thermal correction to Energy 0.472176 Eh
Thermal correction to Enthalpy 0.473120 Eh
Thermal correction to Gibbs Free Energy 0.375274 Eh
Sum of electronic and zero-point Energies -1846.717011 Eh
Sum of electronic and thermal Energies -1846.684174 Eh
Sum of electronic and thermal Enthalpies -1846.683230 Eh
Sum of electronic and thermal Free Energies -1846.781076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3533 0.8443 -2.0926 3.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9415 -225.2366 -223.7530 -8.2991 2.2530 9.5146

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