GENERAL INFO

Title: 000049306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29826
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: -802.264321343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1576 0.7445 0.0096 0.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2471 -107.2333 -112.9266 -6.0060 -0.2907 -0.0994

JOB |

Energies

Energy Value Units
SCF Done: -802.264322268 Eh
Zero-point correction 0.286900 Eh
Thermal correction to Energy 0.305521 Eh
Thermal correction to Enthalpy 0.306465 Eh
Thermal correction to Gibbs Free Energy 0.237059 Eh
Sum of electronic and zero-point Energies -801.977422 Eh
Sum of electronic and thermal Energies -801.958802 Eh
Sum of electronic and thermal Enthalpies -801.957858 Eh
Sum of electronic and thermal Free Energies -802.027263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1545 -0.7451 -0.0156 0.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2257 -107.2827 -112.9301 6.0346 0.2782 -0.0841

Report data Creative Commons License
This HTML file Creative Commons License