GENERAL INFO

Title: 000220311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O3
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: -1531.91522127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3338 -0.9784 -0.0553 2.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1189 -93.7654 -108.1865 2.5151 3.8605 1.2018

JOB |

Energies

Energy Value Units
SCF Done: -1531.91522369 Eh
Zero-point correction 0.178996 Eh
Thermal correction to Energy 0.194561 Eh
Thermal correction to Enthalpy 0.195506 Eh
Thermal correction to Gibbs Free Energy 0.134017 Eh
Sum of electronic and zero-point Energies -1531.736227 Eh
Sum of electronic and thermal Energies -1531.720662 Eh
Sum of electronic and thermal Enthalpies -1531.719718 Eh
Sum of electronic and thermal Free Energies -1531.781207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2866 -1.0855 0.0443 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5647 -93.4293 -108.2403 1.7425 3.6950 -0.1790

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