GENERAL INFO

Title: 000104137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -879.314630437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9893 1.3586 0.7261 4.2764

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9601 -94.4738 -117.7351 9.4052 2.9575 6.1004

JOB |

Energies

Energy Value Units
SCF Done: -879.314615848 Eh
Zero-point correction 0.307696 Eh
Thermal correction to Energy 0.327148 Eh
Thermal correction to Enthalpy 0.328092 Eh
Thermal correction to Gibbs Free Energy 0.257110 Eh
Sum of electronic and zero-point Energies -879.006920 Eh
Sum of electronic and thermal Energies -878.987468 Eh
Sum of electronic and thermal Enthalpies -878.986524 Eh
Sum of electronic and thermal Free Energies -879.057506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0077 -1.4321 -0.4191 4.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8444 -93.2381 -118.7577 -9.5178 -0.7861 3.2091

Report data Creative Commons License
This HTML file Creative Commons License