GENERAL INFO

Title: 000270185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173793
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: -1358.35914328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2274 0.1704 0.0592 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1746 -114.6735 -138.2145 -9.9781 -1.8289 3.9222

JOB |

Energies

Energy Value Units
SCF Done: -1358.35910878 Eh
Zero-point correction 0.270239 Eh
Thermal correction to Energy 0.289903 Eh
Thermal correction to Enthalpy 0.290847 Eh
Thermal correction to Gibbs Free Energy 0.219604 Eh
Sum of electronic and zero-point Energies -1358.088869 Eh
Sum of electronic and thermal Energies -1358.069206 Eh
Sum of electronic and thermal Enthalpies -1358.068262 Eh
Sum of electronic and thermal Free Energies -1358.139505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2293 0.1590 0.0065 2.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0126 -113.8736 -138.8432 9.8490 -0.0365 0.2166

Report data Creative Commons License
This HTML file Creative Commons License