GENERAL INFO

Title: 000109521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -1065.61452627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4605 -3.5425 1.4596 8.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8743 -121.7698 -118.5930 2.9370 -2.8179 5.0366

JOB |

Energies

Energy Value Units
SCF Done: -1065.61453051 Eh
Zero-point correction 0.305126 Eh
Thermal correction to Energy 0.327159 Eh
Thermal correction to Enthalpy 0.328103 Eh
Thermal correction to Gibbs Free Energy 0.251492 Eh
Sum of electronic and zero-point Energies -1065.309405 Eh
Sum of electronic and thermal Energies -1065.287371 Eh
Sum of electronic and thermal Enthalpies -1065.286427 Eh
Sum of electronic and thermal Free Energies -1065.363038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4873 -3.3922 1.6650 8.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9287 -121.8541 -119.0291 2.9154 -4.0734 5.3227

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