GENERAL INFO

Title: 000189730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 10
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: -1403.08973693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3089 -0.0696 -0.9197 10.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7082 -148.5668 -151.9909 -14.0757 1.6642 0.4768

JOB |

Energies

Energy Value Units
SCF Done: -1403.08969051 Eh
Zero-point correction 0.305314 Eh
Thermal correction to Energy 0.330643 Eh
Thermal correction to Enthalpy 0.331587 Eh
Thermal correction to Gibbs Free Energy 0.248254 Eh
Sum of electronic and zero-point Energies -1402.784377 Eh
Sum of electronic and thermal Energies -1402.759048 Eh
Sum of electronic and thermal Enthalpies -1402.758103 Eh
Sum of electronic and thermal Free Energies -1402.841436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3155 -0.6495 0.5507 10.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2416 -148.7575 -149.8769 -10.4736 4.5301 -2.7479

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