GENERAL INFO

Title: 000049196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.263614081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1539 0.6636 0.0929 2.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8177 -112.0863 -108.1621 0.6048 2.9306 1.7869

JOB |

Energies

Energy Value Units
SCF Done: -802.263659601 Eh
Zero-point correction 0.287729 Eh
Thermal correction to Energy 0.305779 Eh
Thermal correction to Enthalpy 0.306723 Eh
Thermal correction to Gibbs Free Energy 0.242165 Eh
Sum of electronic and zero-point Energies -801.975931 Eh
Sum of electronic and thermal Energies -801.957881 Eh
Sum of electronic and thermal Enthalpies -801.956937 Eh
Sum of electronic and thermal Free Energies -802.021495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9521 -1.1268 0.0763 2.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9047 -110.7836 -109.6337 1.1778 -2.8027 2.0381

Report data Creative Commons License
This HTML file Creative Commons License