GENERAL INFO

Title: 000226826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143689
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: -516.143254033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9733 2.7077 -0.6387 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9364 -60.9484 -60.3704 0.0125 2.9078 0.1154

JOB |

Energies

Energy Value Units
SCF Done: -516.143202105 Eh
Zero-point correction 0.190792 Eh
Thermal correction to Energy 0.202687 Eh
Thermal correction to Enthalpy 0.203631 Eh
Thermal correction to Gibbs Free Energy 0.153440 Eh
Sum of electronic and zero-point Energies -515.952410 Eh
Sum of electronic and thermal Energies -515.940515 Eh
Sum of electronic and thermal Enthalpies -515.939571 Eh
Sum of electronic and thermal Free Energies -515.989762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8314 2.8239 -0.5506 3.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1273 -61.1140 -60.3289 0.5790 2.8124 -0.0290

Report data Creative Commons License
This HTML file Creative Commons License