GENERAL INFO

Title: 000228188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142553
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: -1052.68842025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6145 -2.5758 1.7712 4.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7110 -88.0460 -90.2656 1.9669 -1.2889 -2.4437

JOB |

Energies

Energy Value Units
SCF Done: -1052.68840218 Eh
Zero-point correction 0.201114 Eh
Thermal correction to Energy 0.216136 Eh
Thermal correction to Enthalpy 0.217080 Eh
Thermal correction to Gibbs Free Energy 0.157067 Eh
Sum of electronic and zero-point Energies -1052.487288 Eh
Sum of electronic and thermal Energies -1052.472266 Eh
Sum of electronic and thermal Enthalpies -1052.471322 Eh
Sum of electronic and thermal Free Energies -1052.531335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 3.2361 0.0352 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2611 -85.5478 -91.8340 -3.7473 -0.1234 -0.0595

Report data Creative Commons License
This HTML file Creative Commons License