GENERAL INFO

Title: 000233721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2
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: -918.592378781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6475 -2.4400 0.2169 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8132 -106.6014 -131.9691 15.1249 -0.8257 -1.6784

JOB |

Energies

Energy Value Units
SCF Done: -918.592365666 Eh
Zero-point correction 0.334623 Eh
Thermal correction to Energy 0.355575 Eh
Thermal correction to Enthalpy 0.356519 Eh
Thermal correction to Gibbs Free Energy 0.282421 Eh
Sum of electronic and zero-point Energies -918.257743 Eh
Sum of electronic and thermal Energies -918.236791 Eh
Sum of electronic and thermal Enthalpies -918.235846 Eh
Sum of electronic and thermal Free Energies -918.309945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 2.4337 0.0863 2.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0058 -106.9973 -132.0737 15.7032 0.0790 0.3843

Report data Creative Commons License
This HTML file Creative Commons License