GENERAL INFO

Title: 000242420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O2
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: -724.740224056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0041 3.8816 -0.0530 4.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6236 -94.0809 -96.9976 -1.5656 -9.8391 7.4126

JOB |

Energies

Energy Value Units
SCF Done: -724.740206744 Eh
Zero-point correction 0.242417 Eh
Thermal correction to Energy 0.256760 Eh
Thermal correction to Enthalpy 0.257704 Eh
Thermal correction to Gibbs Free Energy 0.198937 Eh
Sum of electronic and zero-point Energies -724.497789 Eh
Sum of electronic and thermal Energies -724.483447 Eh
Sum of electronic and thermal Enthalpies -724.482503 Eh
Sum of electronic and thermal Free Energies -724.541270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5205 3.4161 -0.1716 4.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4599 -94.6969 -96.7084 -0.5561 -9.2587 -8.4386

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