GENERAL INFO

Title: 000114813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1181.13980591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0028 -0.2260 0.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7291 -164.0148 -147.7986 46.3782 -0.1608 0.0731

JOB |

Energies

Energy Value Units
SCF Done: -1181.13980335 Eh
Zero-point correction 0.343553 Eh
Thermal correction to Energy 0.368330 Eh
Thermal correction to Enthalpy 0.369274 Eh
Thermal correction to Gibbs Free Energy 0.282596 Eh
Sum of electronic and zero-point Energies -1180.796251 Eh
Sum of electronic and thermal Energies -1180.771473 Eh
Sum of electronic and thermal Enthalpies -1180.770529 Eh
Sum of electronic and thermal Free Energies -1180.857208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0020 -0.2259 0.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9326 -164.8118 -147.7873 45.5895 0.0051 0.0061

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