GENERAL INFO

Title: 000232828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O2
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: -687.813772119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9853 1.4165 1.7192 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0493 -82.2048 -94.2188 -3.2887 5.8824 -3.0354

JOB |

Energies

Energy Value Units
SCF Done: -687.813796750 Eh
Zero-point correction 0.256046 Eh
Thermal correction to Energy 0.271820 Eh
Thermal correction to Enthalpy 0.272765 Eh
Thermal correction to Gibbs Free Energy 0.210903 Eh
Sum of electronic and zero-point Energies -687.557751 Eh
Sum of electronic and thermal Energies -687.541976 Eh
Sum of electronic and thermal Enthalpies -687.541032 Eh
Sum of electronic and thermal Free Energies -687.602894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0560 1.0985 -1.9005 2.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5044 -81.4488 -95.5253 4.5956 4.4632 1.3904

Report data Creative Commons License
This HTML file Creative Commons License