GENERAL INFO

Title: sm6-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H12NO3
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: -477.664521860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5075 -4.2845 0.1028 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5758 -26.3234 -50.2759 -15.2388 1.3031 1.6010

JOB |

Energies

Energy Value Units
SCF Done: -477.664521860 Eh
Zero-point correction 0.179628 Eh
Thermal correction to Energy 0.191670 Eh
Thermal correction to Enthalpy 0.192614 Eh
Thermal correction to Gibbs Free Energy 0.140426 Eh
Sum of electronic and zero-point Energies -477.484894 Eh
Sum of electronic and thermal Energies -477.472852 Eh
Sum of electronic and thermal Enthalpies -477.471908 Eh
Sum of electronic and thermal Free Energies -477.524096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5075 -4.2845 0.1028 6.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5758 -26.3234 -50.2759 -15.2388 1.3031 1.6010

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