GENERAL INFO

Title: prod6-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H10NO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -401.303861204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4979 2.4335 -0.1401 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6250 -42.5230 -1.3830 0.0972 -6.6351 0.5793

JOB |

Energies

Energy Value Units
SCF Done: -401.303861204 Eh
Zero-point correction 0.152959 Eh
Thermal correction to Energy 0.163331 Eh
Thermal correction to Enthalpy 0.164275 Eh
Thermal correction to Gibbs Free Energy 0.114580 Eh
Sum of electronic and zero-point Energies -401.150902 Eh
Sum of electronic and thermal Energies -401.140530 Eh
Sum of electronic and thermal Enthalpies -401.139586 Eh
Sum of electronic and thermal Free Energies -401.189281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4979 2.4335 -0.1401 2.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6250 -42.5230 -1.3830 0.0972 -6.6351 0.5793

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