GENERAL INFO

Title: 000137501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 2
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: -1417.44524715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4152 0.3421 -0.3382 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2063 -84.8827 -88.8549 9.4977 2.5109 -0.6428

JOB |

Energies

Energy Value Units
SCF Done: -1417.44527628 Eh
Zero-point correction 0.148152 Eh
Thermal correction to Energy 0.160687 Eh
Thermal correction to Enthalpy 0.161631 Eh
Thermal correction to Gibbs Free Energy 0.106997 Eh
Sum of electronic and zero-point Energies -1417.297124 Eh
Sum of electronic and thermal Energies -1417.284590 Eh
Sum of electronic and thermal Enthalpies -1417.283646 Eh
Sum of electronic and thermal Free Energies -1417.338279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4096 -0.3358 0.3821 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8461 -84.4311 -88.7118 -8.3879 -3.1674 0.1340

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