GENERAL INFO

Title: 000094591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -1419.85848983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9149 -1.8231 2.0829 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7280 -89.7725 -93.7671 -7.0622 -0.6367 -0.0646

JOB |

Energies

Energy Value Units
SCF Done: -1419.85849946 Eh
Zero-point correction 0.189874 Eh
Thermal correction to Energy 0.205315 Eh
Thermal correction to Enthalpy 0.206260 Eh
Thermal correction to Gibbs Free Energy 0.145299 Eh
Sum of electronic and zero-point Energies -1419.668625 Eh
Sum of electronic and thermal Energies -1419.653184 Eh
Sum of electronic and thermal Enthalpies -1419.652240 Eh
Sum of electronic and thermal Free Energies -1419.713201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3636 1.7750 -1.6107 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4080 -85.5897 -92.9919 4.2918 3.2193 1.7323

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