GENERAL INFO

Title: 000025278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -727.465031498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2421 2.2767 -3.0699 13.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9647 -81.8424 -83.7258 -14.7520 14.5410 -4.1877

JOB |

Energies

Energy Value Units
SCF Done: -727.465023428 Eh
Zero-point correction 0.298103 Eh
Thermal correction to Energy 0.315009 Eh
Thermal correction to Enthalpy 0.315953 Eh
Thermal correction to Gibbs Free Energy 0.251776 Eh
Sum of electronic and zero-point Energies -727.166921 Eh
Sum of electronic and thermal Energies -727.150015 Eh
Sum of electronic and thermal Enthalpies -727.149070 Eh
Sum of electronic and thermal Free Energies -727.213248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5681 4.8815 -0.6121 13.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8831 -81.5920 -85.6822 18.1029 -5.0059 -3.3251

Report data Creative Commons License
This HTML file Creative Commons License