GENERAL INFO

Title: 000287423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184828
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: -1343.53993606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6509 -2.8633 1.7483 4.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0560 -77.3957 -85.6015 0.8884 -2.7140 2.8252

JOB |

Energies

Energy Value Units
SCF Done: -1343.53995022 Eh
Zero-point correction 0.165567 Eh
Thermal correction to Energy 0.178047 Eh
Thermal correction to Enthalpy 0.178992 Eh
Thermal correction to Gibbs Free Energy 0.126429 Eh
Sum of electronic and zero-point Energies -1343.374383 Eh
Sum of electronic and thermal Energies -1343.361903 Eh
Sum of electronic and thermal Enthalpies -1343.360959 Eh
Sum of electronic and thermal Free Energies -1343.413521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0643 2.5225 -2.9712 4.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3151 -76.7957 -85.4223 3.7344 -0.7421 -0.1926

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