GENERAL INFO

Title: 000162918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -918.535850460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7061 -1.3060 -0.5396 1.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4629 -119.6457 -128.3782 1.9765 -17.2716 -0.7315

JOB |

Energies

Energy Value Units
SCF Done: -918.535824470 Eh
Zero-point correction 0.336060 Eh
Thermal correction to Energy 0.355941 Eh
Thermal correction to Enthalpy 0.356885 Eh
Thermal correction to Gibbs Free Energy 0.287745 Eh
Sum of electronic and zero-point Energies -918.199765 Eh
Sum of electronic and thermal Energies -918.179883 Eh
Sum of electronic and thermal Enthalpies -918.178939 Eh
Sum of electronic and thermal Free Energies -918.248079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6414 1.4076 -0.3196 1.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0148 -119.6550 -128.4961 -2.8323 16.6376 1.0267

Report data Creative Commons License
This HTML file Creative Commons License