GENERAL INFO

Title: 000055117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 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: -1914.73003506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3953 -1.1794 0.0002 1.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8266 -104.1125 -115.1776 9.1459 -0.0006 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1914.73006175 Eh
Zero-point correction 0.132081 Eh
Thermal correction to Energy 0.144828 Eh
Thermal correction to Enthalpy 0.145772 Eh
Thermal correction to Gibbs Free Energy 0.091759 Eh
Sum of electronic and zero-point Energies -1914.597981 Eh
Sum of electronic and thermal Energies -1914.585234 Eh
Sum of electronic and thermal Enthalpies -1914.584290 Eh
Sum of electronic and thermal Free Energies -1914.638303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 1.2090 0.0002 1.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3432 -102.0316 -115.1784 7.7939 0.0005 0.0010

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