GENERAL INFO

Title: sm6-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338031
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: -478.943626873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8853 1.9800 0.3553 7.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.6520 -39.0648 -47.9083 10.6432 -4.6670 -3.8266

JOB |

Energies

Energy Value Units
SCF Done: -478.943626873 Eh
Zero-point correction 0.200871 Eh
Thermal correction to Energy 0.214165 Eh
Thermal correction to Enthalpy 0.215109 Eh
Thermal correction to Gibbs Free Energy 0.159621 Eh
Sum of electronic and zero-point Energies -478.742755 Eh
Sum of electronic and thermal Energies -478.729462 Eh
Sum of electronic and thermal Enthalpies -478.728518 Eh
Sum of electronic and thermal Free Energies -478.784006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8853 1.9800 0.3553 7.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.6520 -39.0648 -47.9083 10.6432 -4.6670 -3.8266

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