GENERAL INFO

Title: 000248049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150820
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: -801.959545873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5700 -0.7809 -1.1723 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5781 -93.8610 -106.0913 -1.4178 -10.3461 0.6819

JOB |

Energies

Energy Value Units
SCF Done: -801.959506998 Eh
Zero-point correction 0.273452 Eh
Thermal correction to Energy 0.290656 Eh
Thermal correction to Enthalpy 0.291600 Eh
Thermal correction to Gibbs Free Energy 0.226170 Eh
Sum of electronic and zero-point Energies -801.686055 Eh
Sum of electronic and thermal Energies -801.668851 Eh
Sum of electronic and thermal Enthalpies -801.667907 Eh
Sum of electronic and thermal Free Energies -801.733337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 1.2343 -0.8887 2.9309

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0482 -93.8568 -105.8509 -3.5501 9.6143 1.9835

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