GENERAL INFO

Title: 000133186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 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: -1387.14681430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6778 4.8762 1.8357 10.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8776 -151.4824 -157.2813 -10.8269 -19.3651 -6.6905

JOB |

Energies

Energy Value Units
SCF Done: -1387.14684276 Eh
Zero-point correction 0.318438 Eh
Thermal correction to Energy 0.343125 Eh
Thermal correction to Enthalpy 0.344069 Eh
Thermal correction to Gibbs Free Energy 0.263025 Eh
Sum of electronic and zero-point Energies -1386.828405 Eh
Sum of electronic and thermal Energies -1386.803718 Eh
Sum of electronic and thermal Enthalpies -1386.802774 Eh
Sum of electronic and thermal Free Energies -1386.883817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0061 -4.3179 -1.4274 10.9911

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4141 -158.6709 -148.3294 -22.0167 5.9115 4.6338

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