GENERAL INFO

Title: sm6-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H14NO4
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: -554.137379170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8308 1.2402 0.9622 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9631 -30.5395 -57.8061 11.9151 -3.3274 3.6047

JOB |

Energies

Energy Value Units
SCF Done: -554.137379170 Eh
Zero-point correction 0.205678 Eh
Thermal correction to Energy 0.219424 Eh
Thermal correction to Enthalpy 0.220368 Eh
Thermal correction to Gibbs Free Energy 0.164671 Eh
Sum of electronic and zero-point Energies -553.931702 Eh
Sum of electronic and thermal Energies -553.917955 Eh
Sum of electronic and thermal Enthalpies -553.917011 Eh
Sum of electronic and thermal Free Energies -553.972709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8308 1.2402 0.9622 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.9631 -30.5395 -57.8061 11.9151 -3.3274 3.6047

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