GENERAL INFO

Title: 000186089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Cl 1 N 1 O 1
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: -975.077552890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0786 -2.9676 -0.8847 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5957 -78.9437 -83.9107 7.7609 3.3313 -2.0692

JOB |

Energies

Energy Value Units
SCF Done: -975.077588422 Eh
Zero-point correction 0.151905 Eh
Thermal correction to Energy 0.164318 Eh
Thermal correction to Enthalpy 0.165262 Eh
Thermal correction to Gibbs Free Energy 0.111035 Eh
Sum of electronic and zero-point Energies -974.925683 Eh
Sum of electronic and thermal Energies -974.913270 Eh
Sum of electronic and thermal Enthalpies -974.912326 Eh
Sum of electronic and thermal Free Energies -974.966554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0412 -3.0645 -0.5258 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8934 -81.7932 -81.2757 -9.8069 -0.7744 2.9034

Report data Creative Commons License
This HTML file Creative Commons License