GENERAL INFO

Title: 000266470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165866
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: -687.858294551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7742 3.1420 -0.7375 4.9659

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1675 -90.9553 -91.8775 0.9648 -3.3762 -1.7034

JOB |

Energies

Energy Value Units
SCF Done: -687.858268385 Eh
Zero-point correction 0.257010 Eh
Thermal correction to Energy 0.271904 Eh
Thermal correction to Enthalpy 0.272848 Eh
Thermal correction to Gibbs Free Energy 0.213114 Eh
Sum of electronic and zero-point Energies -687.601258 Eh
Sum of electronic and thermal Energies -687.586364 Eh
Sum of electronic and thermal Enthalpies -687.585420 Eh
Sum of electronic and thermal Free Energies -687.645155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7805 2.9602 1.2641 4.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3545 -91.6962 -91.0282 0.6377 -4.8005 1.7120

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