GENERAL INFO

Title: 000224590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClNO2
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: -1052.64892497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4773 0.2106 -0.2397 1.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4841 -93.4840 -88.7574 1.1964 -1.8339 5.0707

JOB |

Energies

Energy Value Units
SCF Done: -1052.64890671 Eh
Zero-point correction 0.204578 Eh
Thermal correction to Energy 0.217149 Eh
Thermal correction to Enthalpy 0.218093 Eh
Thermal correction to Gibbs Free Energy 0.163682 Eh
Sum of electronic and zero-point Energies -1052.444329 Eh
Sum of electronic and thermal Energies -1052.431758 Eh
Sum of electronic and thermal Enthalpies -1052.430814 Eh
Sum of electronic and thermal Free Energies -1052.485225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5089 0.0882 -0.0131 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5401 -96.1109 -85.4567 -1.6781 -0.0772 0.1725

Report data Creative Commons License
This HTML file Creative Commons License