GENERAL INFO

Title: 000220562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133339
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: -687.737621786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6292 3.9966 -0.8334 4.1307

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9733 -95.5518 -90.9507 11.3700 -2.3113 -0.7103

JOB |

Energies

Energy Value Units
SCF Done: -687.737610919 Eh
Zero-point correction 0.255887 Eh
Thermal correction to Energy 0.271304 Eh
Thermal correction to Enthalpy 0.272249 Eh
Thermal correction to Gibbs Free Energy 0.210853 Eh
Sum of electronic and zero-point Energies -687.481723 Eh
Sum of electronic and thermal Energies -687.466307 Eh
Sum of electronic and thermal Enthalpies -687.465362 Eh
Sum of electronic and thermal Free Energies -687.526758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 -4.0397 -0.6873 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4155 -94.5766 -90.9774 12.5247 2.0847 1.0638

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