GENERAL INFO

Title: 000012043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 1 O 4
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: -914.561486502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3764 -3.4952 0.0003 3.5154

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2484 -59.5320 -57.1557 3.4117 0.0010 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -914.561476262 Eh
Zero-point correction 0.069357 Eh
Thermal correction to Energy 0.078358 Eh
Thermal correction to Enthalpy 0.079302 Eh
Thermal correction to Gibbs Free Energy 0.033643 Eh
Sum of electronic and zero-point Energies -914.492119 Eh
Sum of electronic and thermal Energies -914.483118 Eh
Sum of electronic and thermal Enthalpies -914.482174 Eh
Sum of electronic and thermal Free Energies -914.527833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5431 -3.4733 -0.0003 3.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5385 -57.7870 -57.1556 -3.4668 0.0009 -0.0021

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