GENERAL INFO

Title: 000274065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO
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: -1094.10440251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1030 -2.8975 -1.7240 4.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4346 -112.0369 -96.6456 -2.5097 -2.8221 -3.5474

JOB |

Energies

Energy Value Units
SCF Done: -1094.10442501 Eh
Zero-point correction 0.262548 Eh
Thermal correction to Energy 0.277616 Eh
Thermal correction to Enthalpy 0.278560 Eh
Thermal correction to Gibbs Free Energy 0.219205 Eh
Sum of electronic and zero-point Energies -1093.841877 Eh
Sum of electronic and thermal Energies -1093.826809 Eh
Sum of electronic and thermal Enthalpies -1093.825865 Eh
Sum of electronic and thermal Free Energies -1093.885220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0872 3.3363 0.5779 4.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7194 -113.1889 -96.1361 4.0232 2.3326 2.3130

Report data Creative Commons License
This HTML file Creative Commons License