GENERAL INFO

Title: 000138782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1304.28242705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2937 -2.8451 1.2296 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6157 -79.6734 -71.0795 -2.8279 0.2092 -1.9367

JOB |

Energies

Energy Value Units
SCF Done: -1304.28245022 Eh
Zero-point correction 0.138027 Eh
Thermal correction to Energy 0.148902 Eh
Thermal correction to Enthalpy 0.149846 Eh
Thermal correction to Gibbs Free Energy 0.100603 Eh
Sum of electronic and zero-point Energies -1304.144423 Eh
Sum of electronic and thermal Energies -1304.133548 Eh
Sum of electronic and thermal Enthalpies -1304.132604 Eh
Sum of electronic and thermal Free Energies -1304.181847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8842 -2.5580 2.3648 4.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0819 -78.8442 -70.6722 0.1474 -1.6092 0.8343

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