GENERAL INFO

Title: 000201101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -864.413504257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0729 0.9294 -0.2805 0.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9817 -109.5270 -124.7903 -0.1108 -1.7757 3.7377

JOB |

Energies

Energy Value Units
SCF Done: -864.413553031 Eh
Zero-point correction 0.340545 Eh
Thermal correction to Energy 0.360819 Eh
Thermal correction to Enthalpy 0.361764 Eh
Thermal correction to Gibbs Free Energy 0.288093 Eh
Sum of electronic and zero-point Energies -864.073008 Eh
Sum of electronic and thermal Energies -864.052734 Eh
Sum of electronic and thermal Enthalpies -864.051789 Eh
Sum of electronic and thermal Free Energies -864.125460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1155 0.9666 -0.0166 0.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9989 -112.6334 -121.7293 0.6857 -1.8348 7.1160

Report data Creative Commons License
This HTML file Creative Commons License