GENERAL INFO

Title: 000146537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1342.35936608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1258 -0.2543 1.2638 4.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0303 -88.4563 -79.9921 -3.8893 4.4863 -7.9465

JOB |

Energies

Energy Value Units
SCF Done: -1342.35934608 Eh
Zero-point correction 0.144288 Eh
Thermal correction to Energy 0.156071 Eh
Thermal correction to Enthalpy 0.157015 Eh
Thermal correction to Gibbs Free Energy 0.104081 Eh
Sum of electronic and zero-point Energies -1342.215058 Eh
Sum of electronic and thermal Energies -1342.203275 Eh
Sum of electronic and thermal Enthalpies -1342.202331 Eh
Sum of electronic and thermal Free Energies -1342.255265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0751 -0.6048 -1.3084 4.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0957 -93.1747 -75.7140 0.9551 -6.0745 0.5539

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