GENERAL INFO

Title: 000260928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O
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: -1343.56675130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7023 3.8331 3.5064 5.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0603 -79.7416 -87.6392 8.4660 -5.6765 -6.4033

JOB |

Energies

Energy Value Units
SCF Done: -1343.56672902 Eh
Zero-point correction 0.167705 Eh
Thermal correction to Energy 0.180149 Eh
Thermal correction to Enthalpy 0.181093 Eh
Thermal correction to Gibbs Free Energy 0.126664 Eh
Sum of electronic and zero-point Energies -1343.399024 Eh
Sum of electronic and thermal Energies -1343.386580 Eh
Sum of electronic and thermal Enthalpies -1343.385636 Eh
Sum of electronic and thermal Free Energies -1343.440065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 -4.5433 2.6167 5.4670

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2964 -78.2732 -83.7861 6.8611 5.8560 7.7303

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