GENERAL INFO

Title: 000213061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO4
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: -822.092165694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5329 -3.4152 0.3216 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9752 -96.6699 -102.2209 12.1835 8.2193 9.0507

JOB |

Energies

Energy Value Units
SCF Done: -822.092133038 Eh
Zero-point correction 0.276111 Eh
Thermal correction to Energy 0.293902 Eh
Thermal correction to Enthalpy 0.294846 Eh
Thermal correction to Gibbs Free Energy 0.228621 Eh
Sum of electronic and zero-point Energies -821.816022 Eh
Sum of electronic and thermal Energies -821.798231 Eh
Sum of electronic and thermal Enthalpies -821.797287 Eh
Sum of electronic and thermal Free Energies -821.863512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8381 -3.1692 -0.8316 3.7568

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9067 -90.9791 -104.6769 -12.0274 5.7420 -8.2938

Report data Creative Commons License
This HTML file Creative Commons License