GENERAL INFO

Title: 000123467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108482
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: -1342.36820424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4493 -0.5609 0.8981 1.1503

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8670 -84.9605 -83.9569 -4.1799 5.0610 -0.3516

JOB |

Energies

Energy Value Units
SCF Done: -1342.36819516 Eh
Zero-point correction 0.143663 Eh
Thermal correction to Energy 0.155537 Eh
Thermal correction to Enthalpy 0.156482 Eh
Thermal correction to Gibbs Free Energy 0.103383 Eh
Sum of electronic and zero-point Energies -1342.224532 Eh
Sum of electronic and thermal Energies -1342.212658 Eh
Sum of electronic and thermal Enthalpies -1342.211714 Eh
Sum of electronic and thermal Free Energies -1342.264812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3525 1.0724 0.2196 1.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0005 -85.3831 -85.0561 -7.0419 -0.5783 -0.5228

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