GENERAL INFO

Title: 000079324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51455
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: -612.723358448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3788 -0.2404 0.0037 1.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4720 -73.6295 -88.8196 -10.3652 -3.3188 2.3292

JOB |

Energies

Energy Value Units
SCF Done: -612.723322218 Eh
Zero-point correction 0.253219 Eh
Thermal correction to Energy 0.267705 Eh
Thermal correction to Enthalpy 0.268650 Eh
Thermal correction to Gibbs Free Energy 0.209670 Eh
Sum of electronic and zero-point Energies -612.470103 Eh
Sum of electronic and thermal Energies -612.455617 Eh
Sum of electronic and thermal Enthalpies -612.454673 Eh
Sum of electronic and thermal Free Energies -612.513652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3605 -0.3244 -0.0543 1.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1955 -74.6108 -89.3290 -10.4340 -1.0706 0.0653

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