GENERAL INFO

Title: 000258037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O2
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: -917.412191758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5393 -1.2992 -3.8147 4.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8765 -120.0398 -124.7492 7.5914 -5.2328 -7.0841

JOB |

Energies

Energy Value Units
SCF Done: -917.412192259 Eh
Zero-point correction 0.313329 Eh
Thermal correction to Energy 0.333504 Eh
Thermal correction to Enthalpy 0.334448 Eh
Thermal correction to Gibbs Free Energy 0.260453 Eh
Sum of electronic and zero-point Energies -917.098863 Eh
Sum of electronic and thermal Energies -917.078688 Eh
Sum of electronic and thermal Enthalpies -917.077744 Eh
Sum of electronic and thermal Free Energies -917.151739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0545 -0.1433 3.7902 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7717 -118.8082 -125.8173 -1.3172 -10.1553 4.4214

Report data Creative Commons License
This HTML file Creative Commons License