GENERAL INFO

Title: 000268110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.607999262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 2.0584 -1.5703 2.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1065 -85.8606 -73.9887 -7.5899 3.8835 1.7629

JOB |

Energies

Energy Value Units
SCF Done: -631.607995160 Eh
Zero-point correction 0.232346 Eh
Thermal correction to Energy 0.246792 Eh
Thermal correction to Enthalpy 0.247736 Eh
Thermal correction to Gibbs Free Energy 0.190230 Eh
Sum of electronic and zero-point Energies -631.375649 Eh
Sum of electronic and thermal Energies -631.361204 Eh
Sum of electronic and thermal Enthalpies -631.360259 Eh
Sum of electronic and thermal Free Energies -631.417765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2175 -2.4982 0.6444 2.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9867 -87.3650 -74.5799 7.0836 -0.3756 -2.5080

Report data Creative Commons License
This HTML file Creative Commons License