GENERAL INFO

Title: 000184915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 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: -2414.52205742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3428 -0.4285 -1.2078 4.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7467 -135.5193 -126.6508 2.0846 -9.2836 -2.2012

JOB |

Energies

Energy Value Units
SCF Done: -2414.52207311 Eh
Zero-point correction 0.171091 Eh
Thermal correction to Energy 0.188084 Eh
Thermal correction to Enthalpy 0.189028 Eh
Thermal correction to Gibbs Free Energy 0.124591 Eh
Sum of electronic and zero-point Energies -2414.350983 Eh
Sum of electronic and thermal Energies -2414.333990 Eh
Sum of electronic and thermal Enthalpies -2414.333045 Eh
Sum of electronic and thermal Free Energies -2414.397482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3662 -0.0598 -1.1966 4.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3117 -132.5240 -130.2085 5.1822 8.0971 4.4371

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