GENERAL INFO

Title: 000292095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4Cl10O
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: -4827.04618688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3376 0.0000 0.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8139 -153.7498 -151.9416 0.0000 0.2173 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -4827.04617590 Eh
Zero-point correction 0.036320 Eh
Thermal correction to Energy 0.054708 Eh
Thermal correction to Enthalpy 0.055653 Eh
Thermal correction to Gibbs Free Energy -0.012523 Eh
Sum of electronic and zero-point Energies -4827.009856 Eh
Sum of electronic and thermal Energies -4826.991467 Eh
Sum of electronic and thermal Enthalpies -4826.990523 Eh
Sum of electronic and thermal Free Energies -4827.058699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3375 0.0000 0.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8243 -153.7544 -151.9335 0.0000 0.1400 0.0000

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