GENERAL INFO

Title: 000257878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.935193776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -0.0007 -2.3079 2.3079

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2213 -100.6199 -103.4265 -19.1244 0.0086 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -801.935256094 Eh
Zero-point correction 0.272785 Eh
Thermal correction to Energy 0.289341 Eh
Thermal correction to Enthalpy 0.290286 Eh
Thermal correction to Gibbs Free Energy 0.227670 Eh
Sum of electronic and zero-point Energies -801.662471 Eh
Sum of electronic and thermal Energies -801.645915 Eh
Sum of electronic and thermal Enthalpies -801.644970 Eh
Sum of electronic and thermal Free Energies -801.707586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 2.3081 -0.0014 2.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0131 -103.5264 -101.8275 -0.0092 -18.5273 0.0013

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