GENERAL INFO

Title: 000207681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 2
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: -725.876816099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 3.8713 1.2615 4.1019

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6244 -96.4985 -99.8928 -4.1038 4.9452 -2.3099

JOB |

Energies

Energy Value Units
SCF Done: -725.876787349 Eh
Zero-point correction 0.260558 Eh
Thermal correction to Energy 0.277708 Eh
Thermal correction to Enthalpy 0.278652 Eh
Thermal correction to Gibbs Free Energy 0.212633 Eh
Sum of electronic and zero-point Energies -725.616229 Eh
Sum of electronic and thermal Energies -725.599079 Eh
Sum of electronic and thermal Enthalpies -725.598135 Eh
Sum of electronic and thermal Free Energies -725.664154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7326 -4.0329 0.1503 4.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4921 -96.6127 -99.2613 -0.6606 1.0025 1.9637

Report data Creative Commons License
This HTML file Creative Commons License