GENERAL INFO

Title: 000048888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 3 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: -1989.84504036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 0.3389 0.0003 0.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2133 -115.0214 -120.4604 4.1584 0.0007 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1989.84504005 Eh
Zero-point correction 0.134652 Eh
Thermal correction to Energy 0.148697 Eh
Thermal correction to Enthalpy 0.149641 Eh
Thermal correction to Gibbs Free Energy 0.092233 Eh
Sum of electronic and zero-point Energies -1989.710388 Eh
Sum of electronic and thermal Energies -1989.696343 Eh
Sum of electronic and thermal Enthalpies -1989.695399 Eh
Sum of electronic and thermal Free Energies -1989.752807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 0.3529 -0.0003 0.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4005 -114.7236 -120.4600 -3.9789 0.0007 0.0001

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