GENERAL INFO

Title: 000057546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 O 3
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: -1493.78906093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7408 3.6944 -0.5384 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9942 -88.3085 -94.7481 -1.6951 7.8350 -3.8077

JOB |

Energies

Energy Value Units
SCF Done: -1493.78907591 Eh
Zero-point correction 0.172431 Eh
Thermal correction to Energy 0.188162 Eh
Thermal correction to Enthalpy 0.189106 Eh
Thermal correction to Gibbs Free Energy 0.128317 Eh
Sum of electronic and zero-point Energies -1493.616644 Eh
Sum of electronic and thermal Energies -1493.600914 Eh
Sum of electronic and thermal Enthalpies -1493.599970 Eh
Sum of electronic and thermal Free Energies -1493.660759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6082 3.7447 -0.3055 3.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6759 -85.3099 -95.4280 -2.3702 7.8856 -2.8970

Report data Creative Commons License
This HTML file Creative Commons License