GENERAL INFO

Title: sm2-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338088
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: -402.493014263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1712 -3.1956 -0.8297 6.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8732 -33.3140 -44.0166 -8.1101 -1.5919 0.2584

JOB |

Energies

Energy Value Units
SCF Done: -402.493014263 Eh
Zero-point correction 0.175055 Eh
Thermal correction to Energy 0.185834 Eh
Thermal correction to Enthalpy 0.186778 Eh
Thermal correction to Gibbs Free Energy 0.139236 Eh
Sum of electronic and zero-point Energies -402.317960 Eh
Sum of electronic and thermal Energies -402.307180 Eh
Sum of electronic and thermal Enthalpies -402.306236 Eh
Sum of electronic and thermal Free Energies -402.353779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1712 -3.1956 -0.8297 6.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.8732 -33.3140 -44.0166 -8.1101 -1.5919 0.2584

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