GENERAL INFO

Title: 000228070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.135272433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9185 -3.0784 -0.2777 3.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1090 -61.9025 -63.5558 -10.3356 2.5680 1.1893

JOB |

Energies

Energy Value Units
SCF Done: -516.135291688 Eh
Zero-point correction 0.191060 Eh
Thermal correction to Energy 0.203262 Eh
Thermal correction to Enthalpy 0.204207 Eh
Thermal correction to Gibbs Free Energy 0.152249 Eh
Sum of electronic and zero-point Energies -515.944232 Eh
Sum of electronic and thermal Energies -515.932029 Eh
Sum of electronic and thermal Enthalpies -515.931085 Eh
Sum of electronic and thermal Free Energies -515.983043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8187 -3.0888 -0.4314 3.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5856 -61.7137 -63.4746 -10.3769 2.1037 1.1032

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