GENERAL INFO

Title: 000279270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl2O2
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: -1418.71751174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2592 2.8511 -1.8054 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7993 -86.6343 -87.5615 -8.6540 -1.0624 0.5121

JOB |

Energies

Energy Value Units
SCF Done: -1418.71743371 Eh
Zero-point correction 0.175617 Eh
Thermal correction to Energy 0.186491 Eh
Thermal correction to Enthalpy 0.187435 Eh
Thermal correction to Gibbs Free Energy 0.138671 Eh
Sum of electronic and zero-point Energies -1418.541817 Eh
Sum of electronic and thermal Energies -1418.530942 Eh
Sum of electronic and thermal Enthalpies -1418.529998 Eh
Sum of electronic and thermal Free Energies -1418.578763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1030 0.5999 3.3760 3.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6455 -86.1225 -88.1448 5.9725 8.2387 0.2311

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