GENERAL INFO

Title: 000152282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Cl 2 O 2
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: -1261.66625899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 4.1147 -0.0013 4.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2584 -57.5766 -63.5108 0.0083 -0.0038 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1261.66625899 Eh
Zero-point correction 0.057505 Eh
Thermal correction to Energy 0.065828 Eh
Thermal correction to Enthalpy 0.066773 Eh
Thermal correction to Gibbs Free Energy 0.022982 Eh
Sum of electronic and zero-point Energies -1261.608754 Eh
Sum of electronic and thermal Energies -1261.600431 Eh
Sum of electronic and thermal Enthalpies -1261.599486 Eh
Sum of electronic and thermal Free Energies -1261.643277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1147 0.0001 0.0004 4.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3158 -77.2584 -63.5108 0.0006 -0.0008 -0.0033

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