GENERAL INFO

Title: 000008147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1266.46663990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -2.6960 -0.0228 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7681 -72.2372 -65.2545 -0.1178 12.2053 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -1266.46664467 Eh
Zero-point correction 0.148888 Eh
Thermal correction to Energy 0.159826 Eh
Thermal correction to Enthalpy 0.160770 Eh
Thermal correction to Gibbs Free Energy 0.109397 Eh
Sum of electronic and zero-point Energies -1266.317757 Eh
Sum of electronic and thermal Energies -1266.306819 Eh
Sum of electronic and thermal Enthalpies -1266.305875 Eh
Sum of electronic and thermal Free Energies -1266.357247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 2.6961 0.0002 2.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0900 -70.0939 -64.9321 -0.0050 -12.2343 0.0034

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