GENERAL INFO

Title: 000097069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -800.989166284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9697 -1.6617 -0.0085 2.5770

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7080 -121.3277 -101.5128 4.9719 -0.0356 0.0283

JOB |

Energies

Energy Value Units
SCF Done: -800.989165349 Eh
Zero-point correction 0.263627 Eh
Thermal correction to Energy 0.280213 Eh
Thermal correction to Enthalpy 0.281157 Eh
Thermal correction to Gibbs Free Energy 0.219305 Eh
Sum of electronic and zero-point Energies -800.725538 Eh
Sum of electronic and thermal Energies -800.708952 Eh
Sum of electronic and thermal Enthalpies -800.708008 Eh
Sum of electronic and thermal Free Energies -800.769861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9826 -1.6464 0.0094 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7820 -121.3971 -101.5128 -4.6274 -0.0341 -0.0156

Report data Creative Commons License
This HTML file Creative Commons License