GENERAL INFO

Title: 000255944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO5
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: -898.464355809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2332 0.7416 -4.0864 7.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1879 -95.3158 -110.0349 2.1193 -7.0771 -0.7939

JOB |

Energies

Energy Value Units
SCF Done: -898.464291295 Eh
Zero-point correction 0.301079 Eh
Thermal correction to Energy 0.321387 Eh
Thermal correction to Enthalpy 0.322331 Eh
Thermal correction to Gibbs Free Energy 0.250215 Eh
Sum of electronic and zero-point Energies -898.163212 Eh
Sum of electronic and thermal Energies -898.142904 Eh
Sum of electronic and thermal Enthalpies -898.141960 Eh
Sum of electronic and thermal Free Energies -898.214076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5276 -0.6989 5.0056 7.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4253 -95.3602 -114.0443 -2.5649 9.4437 -0.0901

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