GENERAL INFO

Title: 000066601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 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: -1298.75522144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8909 -1.7736 0.1262 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8140 -67.5728 -63.3911 2.1764 -0.1365 -0.0885

JOB |

Energies

Energy Value Units
SCF Done: -1298.75522863 Eh
Zero-point correction 0.054866 Eh
Thermal correction to Energy 0.064262 Eh
Thermal correction to Enthalpy 0.065206 Eh
Thermal correction to Gibbs Free Energy 0.017429 Eh
Sum of electronic and zero-point Energies -1298.700362 Eh
Sum of electronic and thermal Energies -1298.690966 Eh
Sum of electronic and thermal Enthalpies -1298.690022 Eh
Sum of electronic and thermal Free Energies -1298.737800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2872 0.8441 -0.0150 3.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0332 -66.2707 -63.3822 2.3995 0.0598 0.1638

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