GENERAL INFO

Title: 000252698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.168202016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5117 -2.7252 -1.3279 3.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9950 -113.6632 -110.9174 15.9937 -6.4277 0.7119

JOB |

Energies

Energy Value Units
SCF Done: -841.168044188 Eh
Zero-point correction 0.299705 Eh
Thermal correction to Energy 0.318695 Eh
Thermal correction to Enthalpy 0.319639 Eh
Thermal correction to Gibbs Free Energy 0.250736 Eh
Sum of electronic and zero-point Energies -840.868339 Eh
Sum of electronic and thermal Energies -840.849349 Eh
Sum of electronic and thermal Enthalpies -840.848405 Eh
Sum of electronic and thermal Free Energies -840.917309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7368 -2.4019 1.6397 3.3873

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9395 -116.0145 -110.6064 -16.0513 -4.3747 0.0946

Report data Creative Commons License
This HTML file Creative Commons License