GENERAL INFO

Title: 000115289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1265.27249066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8855 -0.1611 0.5493 3.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5580 -74.1441 -63.0479 -0.1491 3.6365 -1.4832

JOB |

Energies

Energy Value Units
SCF Done: -1265.27241335 Eh
Zero-point correction 0.125834 Eh
Thermal correction to Energy 0.135678 Eh
Thermal correction to Enthalpy 0.136622 Eh
Thermal correction to Gibbs Free Energy 0.089530 Eh
Sum of electronic and zero-point Energies -1265.146579 Eh
Sum of electronic and thermal Energies -1265.136736 Eh
Sum of electronic and thermal Enthalpies -1265.135791 Eh
Sum of electronic and thermal Free Energies -1265.182884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8309 -0.1484 -0.8529 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8319 -74.2884 -62.4213 0.0410 3.7496 0.7537

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