GENERAL INFO

Title: sm6-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO2
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: -402.492882205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6933 2.5299 0.7104 6.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7463 -37.1506 -44.1239 10.0949 -1.7540 -0.5639

JOB |

Energies

Energy Value Units
SCF Done: -402.492882205 Eh
Zero-point correction 0.175484 Eh
Thermal correction to Energy 0.186190 Eh
Thermal correction to Enthalpy 0.187134 Eh
Thermal correction to Gibbs Free Energy 0.139337 Eh
Sum of electronic and zero-point Energies -402.317399 Eh
Sum of electronic and thermal Energies -402.306692 Eh
Sum of electronic and thermal Enthalpies -402.305748 Eh
Sum of electronic and thermal Free Energies -402.353546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6933 2.5299 0.7104 6.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7463 -37.1506 -44.1239 10.0949 -1.7540 -0.5639

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