GENERAL INFO

Title: 000054845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 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: -2908.58345302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0615 -1.5357 0.0005 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7004 -139.8698 -143.4634 -12.9273 0.0019 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2908.58330904 Eh
Zero-point correction 0.115413 Eh
Thermal correction to Energy 0.132192 Eh
Thermal correction to Enthalpy 0.133136 Eh
Thermal correction to Gibbs Free Energy 0.068793 Eh
Sum of electronic and zero-point Energies -2908.467896 Eh
Sum of electronic and thermal Energies -2908.451117 Eh
Sum of electronic and thermal Enthalpies -2908.450173 Eh
Sum of electronic and thermal Free Energies -2908.514516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1051 -1.5330 0.0005 1.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4564 -136.6654 -143.4634 -12.2644 0.0018 -0.0013

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