GENERAL INFO

Title: 000105726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 O 1
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: -1343.55371971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9184 -0.0009 2.0391 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7625 -87.6678 -86.8848 0.0030 3.1793 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1343.55371969 Eh
Zero-point correction 0.165029 Eh
Thermal correction to Energy 0.177445 Eh
Thermal correction to Enthalpy 0.178389 Eh
Thermal correction to Gibbs Free Energy 0.124508 Eh
Sum of electronic and zero-point Energies -1343.388691 Eh
Sum of electronic and thermal Energies -1343.376275 Eh
Sum of electronic and thermal Enthalpies -1343.375331 Eh
Sum of electronic and thermal Free Energies -1343.429212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9176 -0.0034 2.0399 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1109 -87.6678 -86.8926 0.0126 2.8294 0.0070

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