GENERAL INFO

Title: 000004828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 2
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: -804.364574041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5654 1.8929 0.5650 2.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0262 -104.9033 -105.6342 -13.4925 0.7698 -9.7443

JOB |

Energies

Energy Value Units
SCF Done: -804.364529026 Eh
Zero-point correction 0.318089 Eh
Thermal correction to Energy 0.336570 Eh
Thermal correction to Enthalpy 0.337514 Eh
Thermal correction to Gibbs Free Energy 0.269380 Eh
Sum of electronic and zero-point Energies -804.046440 Eh
Sum of electronic and thermal Energies -804.027959 Eh
Sum of electronic and thermal Enthalpies -804.027015 Eh
Sum of electronic and thermal Free Energies -804.095149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4419 -2.0419 0.3227 2.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2618 -107.9453 -105.1626 -12.7164 1.6776 7.8861

Report data Creative Commons License
This HTML file Creative Commons License