GENERAL INFO

Title: 000081430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 1
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: -612.646428745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7643 -0.1312 0.5688 0.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6634 -79.2912 -89.0430 -2.3152 -3.9077 -0.9694

JOB |

Energies

Energy Value Units
SCF Done: -612.646413580 Eh
Zero-point correction 0.254862 Eh
Thermal correction to Energy 0.267922 Eh
Thermal correction to Enthalpy 0.268866 Eh
Thermal correction to Gibbs Free Energy 0.214945 Eh
Sum of electronic and zero-point Energies -612.391552 Eh
Sum of electronic and thermal Energies -612.378492 Eh
Sum of electronic and thermal Enthalpies -612.377548 Eh
Sum of electronic and thermal Free Energies -612.431469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7738 0.1760 0.5441 0.9622

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6644 -79.1457 -89.2447 -2.0838 3.7304 0.0537

Report data Creative Commons License
This HTML file Creative Commons License