GENERAL INFO

Title: 000208907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -880.425656460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7645 2.4001 1.7179 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6701 -111.4889 -120.9748 -15.2620 -4.8181 0.3614

JOB |

Energies

Energy Value Units
SCF Done: -880.425648201 Eh
Zero-point correction 0.327340 Eh
Thermal correction to Energy 0.348016 Eh
Thermal correction to Enthalpy 0.348960 Eh
Thermal correction to Gibbs Free Energy 0.275427 Eh
Sum of electronic and zero-point Energies -880.098308 Eh
Sum of electronic and thermal Energies -880.077632 Eh
Sum of electronic and thermal Enthalpies -880.076688 Eh
Sum of electronic and thermal Free Energies -880.150221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6958 2.9629 0.1853 3.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9123 -113.2895 -119.6660 -15.4147 1.2627 -0.6476

Report data Creative Commons License
This HTML file Creative Commons License