GENERAL INFO

Title: 000123982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 5
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: -1028.63521070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5851 1.1507 -0.6682 5.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0629 -131.1871 -124.9294 4.7301 7.8333 -12.0428

JOB |

Energies

Energy Value Units
SCF Done: -1028.63522806 Eh
Zero-point correction 0.307428 Eh
Thermal correction to Energy 0.328906 Eh
Thermal correction to Enthalpy 0.329850 Eh
Thermal correction to Gibbs Free Energy 0.253366 Eh
Sum of electronic and zero-point Energies -1028.327800 Eh
Sum of electronic and thermal Energies -1028.306322 Eh
Sum of electronic and thermal Enthalpies -1028.305378 Eh
Sum of electronic and thermal Free Energies -1028.381862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5388 -1.2429 -0.8598 5.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8970 -129.8108 -122.1033 4.0318 10.5684 -7.2529

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