GENERAL INFO

Title: 000258960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3
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: -746.960836032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 0.6844 0.0283 0.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4271 -91.5143 -98.2562 -10.4153 -0.2660 0.3777

JOB |

Energies

Energy Value Units
SCF Done: -746.960828197 Eh
Zero-point correction 0.271849 Eh
Thermal correction to Energy 0.289037 Eh
Thermal correction to Enthalpy 0.289981 Eh
Thermal correction to Gibbs Free Energy 0.224966 Eh
Sum of electronic and zero-point Energies -746.688979 Eh
Sum of electronic and thermal Energies -746.671791 Eh
Sum of electronic and thermal Enthalpies -746.670847 Eh
Sum of electronic and thermal Free Energies -746.735862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4098 0.6815 -0.0090 0.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3335 -91.5863 -98.2811 -10.2126 -0.0483 0.0605

Report data Creative Commons License
This HTML file Creative Commons License