GENERAL INFO

Title: 000220438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133438
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: -763.938802089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1265 -4.2142 -0.8955 4.3102

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6576 -96.9725 -101.3802 -2.9248 -1.9893 2.8878

JOB |

Energies

Energy Value Units
SCF Done: -763.938772147 Eh
Zero-point correction 0.269060 Eh
Thermal correction to Energy 0.285018 Eh
Thermal correction to Enthalpy 0.285962 Eh
Thermal correction to Gibbs Free Energy 0.224020 Eh
Sum of electronic and zero-point Energies -763.669712 Eh
Sum of electronic and thermal Energies -763.653754 Eh
Sum of electronic and thermal Enthalpies -763.652810 Eh
Sum of electronic and thermal Free Energies -763.714752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3923 4.2892 0.1694 4.3104

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8707 -96.5459 -102.5691 -3.3841 -0.2916 -1.4085

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