GENERAL INFO

Title: 000028461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 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: -921.032055569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4190 2.1424 -0.2502 4.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7307 -76.5824 -80.3908 -0.8339 0.6925 -0.7288

JOB |

Energies

Energy Value Units
SCF Done: -921.032094951 Eh
Zero-point correction 0.158265 Eh
Thermal correction to Energy 0.170062 Eh
Thermal correction to Enthalpy 0.171006 Eh
Thermal correction to Gibbs Free Energy 0.118036 Eh
Sum of electronic and zero-point Energies -920.873830 Eh
Sum of electronic and thermal Energies -920.862033 Eh
Sum of electronic and thermal Enthalpies -920.861089 Eh
Sum of electronic and thermal Free Energies -920.914059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2871 -2.3532 0.0369 4.0427

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4081 -77.0332 -80.5509 0.2082 -0.1779 0.0731

Report data Creative Commons License
This HTML file Creative Commons License