GENERAL INFO

Title: 000278895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2O2
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: -763.906880609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5178 -0.0055 0.1109 0.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9085 -89.9966 -102.3337 -12.4701 -1.4706 1.4775

JOB |

Energies

Energy Value Units
SCF Done: -763.906904617 Eh
Zero-point correction 0.265350 Eh
Thermal correction to Energy 0.281660 Eh
Thermal correction to Enthalpy 0.282605 Eh
Thermal correction to Gibbs Free Energy 0.221969 Eh
Sum of electronic and zero-point Energies -763.641554 Eh
Sum of electronic and thermal Energies -763.625244 Eh
Sum of electronic and thermal Enthalpies -763.624300 Eh
Sum of electronic and thermal Free Energies -763.684936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5064 -0.1067 0.1124 0.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9190 -94.8222 -102.4279 -10.8623 0.9315 -0.6671

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