GENERAL INFO

Title: 000228361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142404
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: -687.738827795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1041 -0.7866 -1.4278 6.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5483 -86.2133 -90.8671 7.4172 -7.6854 2.1716

JOB |

Energies

Energy Value Units
SCF Done: -687.738828397 Eh
Zero-point correction 0.255651 Eh
Thermal correction to Energy 0.271238 Eh
Thermal correction to Enthalpy 0.272183 Eh
Thermal correction to Gibbs Free Energy 0.209828 Eh
Sum of electronic and zero-point Energies -687.483177 Eh
Sum of electronic and thermal Energies -687.467590 Eh
Sum of electronic and thermal Enthalpies -687.466646 Eh
Sum of electronic and thermal Free Energies -687.529000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0982 1.0741 1.2538 6.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8321 -85.5309 -91.6790 -5.3095 9.5121 0.9843

Report data Creative Commons License
This HTML file Creative Commons License