GENERAL INFO

Title: 000289275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183518
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: -763.931627556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8870 0.7971 2.4830 2.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5405 -104.1631 -96.4523 -12.0631 8.5607 3.2465

JOB |

Energies

Energy Value Units
SCF Done: -763.931645539 Eh
Zero-point correction 0.267463 Eh
Thermal correction to Energy 0.284602 Eh
Thermal correction to Enthalpy 0.285547 Eh
Thermal correction to Gibbs Free Energy 0.220615 Eh
Sum of electronic and zero-point Energies -763.664182 Eh
Sum of electronic and thermal Energies -763.647043 Eh
Sum of electronic and thermal Enthalpies -763.646099 Eh
Sum of electronic and thermal Free Energies -763.711031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2687 -0.4614 2.4012 2.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5328 -96.9399 -98.3509 -11.3516 -9.3779 -1.3115

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