GENERAL INFO

Title: 000238008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14ClNO2
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: -1358.34063932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3726 3.0239 -0.1311 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2095 -111.7123 -137.7021 6.7216 -1.0921 -5.0394

JOB |

Energies

Energy Value Units
SCF Done: -1358.34061187 Eh
Zero-point correction 0.271487 Eh
Thermal correction to Energy 0.290588 Eh
Thermal correction to Enthalpy 0.291532 Eh
Thermal correction to Gibbs Free Energy 0.220695 Eh
Sum of electronic and zero-point Energies -1358.069125 Eh
Sum of electronic and thermal Energies -1358.050024 Eh
Sum of electronic and thermal Enthalpies -1358.049080 Eh
Sum of electronic and thermal Free Energies -1358.119917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0657 2.3184 0.1227 3.8456

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1562 -108.9597 -138.5529 -1.3945 0.5763 -2.0930

Report data Creative Commons License
This HTML file Creative Commons License