GENERAL INFO

Title: 000049992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1531.92212809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0064 -2.8947 0.8787 3.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1890 -104.2360 -98.7788 11.2850 -1.0438 3.9521

JOB |

Energies

Energy Value Units
SCF Done: -1531.92214360 Eh
Zero-point correction 0.179909 Eh
Thermal correction to Energy 0.195208 Eh
Thermal correction to Enthalpy 0.196152 Eh
Thermal correction to Gibbs Free Energy 0.134942 Eh
Sum of electronic and zero-point Energies -1531.742235 Eh
Sum of electronic and thermal Energies -1531.726936 Eh
Sum of electronic and thermal Enthalpies -1531.725992 Eh
Sum of electronic and thermal Free Energies -1531.787201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1754 2.8233 0.6894 3.6302

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7477 -108.5955 -95.8035 -11.3462 -2.6021 1.9579

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