GENERAL INFO

Title: sm2-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H14NO3
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: -478.960604125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1762 -0.6355 0.0301 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9027 -33.2963 -52.6735 9.6581 -2.2393 2.2124

JOB |

Energies

Energy Value Units
SCF Done: -478.960604125 Eh
Zero-point correction 0.200983 Eh
Thermal correction to Energy 0.213761 Eh
Thermal correction to Enthalpy 0.214706 Eh
Thermal correction to Gibbs Free Energy 0.161302 Eh
Sum of electronic and zero-point Energies -478.759621 Eh
Sum of electronic and thermal Energies -478.746843 Eh
Sum of electronic and thermal Enthalpies -478.745898 Eh
Sum of electronic and thermal Free Energies -478.799302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1762 -0.6355 0.0301 3.2393

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9027 -33.2963 -52.6735 9.6581 -2.2393 2.2124

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