GENERAL INFO

Title: 000011751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -876.520876617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7078 -0.0083 -3.2614 3.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4314 -54.6140 -55.2760 1.2114 -3.4521 -1.7409

JOB |

Energies

Energy Value Units
SCF Done: -876.520872974 Eh
Zero-point correction 0.064233 Eh
Thermal correction to Energy 0.072533 Eh
Thermal correction to Enthalpy 0.073477 Eh
Thermal correction to Gibbs Free Energy 0.029279 Eh
Sum of electronic and zero-point Energies -876.456640 Eh
Sum of electronic and thermal Energies -876.448340 Eh
Sum of electronic and thermal Enthalpies -876.447396 Eh
Sum of electronic and thermal Free Energies -876.491594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0333 -2.2520 -2.2359 3.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1795 -51.2658 -56.2853 3.3258 2.8727 0.9183

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