GENERAL INFO

Title: 000196016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 1 O 8
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: -1123.86584402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8613 -0.5250 2.2727 3.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1765 -144.7833 -115.7541 -3.6964 10.7913 -7.7361

JOB |

Energies

Energy Value Units
SCF Done: -1123.86594782 Eh
Zero-point correction 0.316883 Eh
Thermal correction to Energy 0.337950 Eh
Thermal correction to Enthalpy 0.338894 Eh
Thermal correction to Gibbs Free Energy 0.266919 Eh
Sum of electronic and zero-point Energies -1123.549065 Eh
Sum of electronic and thermal Energies -1123.527998 Eh
Sum of electronic and thermal Enthalpies -1123.527054 Eh
Sum of electronic and thermal Free Energies -1123.599029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7200 -1.9920 -1.5032 3.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8355 -133.4208 -128.0464 6.2686 10.0509 15.6459

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