GENERAL INFO

Title: 000055054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34444
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: -1914.72396969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2809 -0.6210 0.0000 3.3392

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1832 -107.4166 -115.2201 3.1593 0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1914.72396752 Eh
Zero-point correction 0.132216 Eh
Thermal correction to Energy 0.144937 Eh
Thermal correction to Enthalpy 0.145881 Eh
Thermal correction to Gibbs Free Energy 0.092084 Eh
Sum of electronic and zero-point Energies -1914.591752 Eh
Sum of electronic and thermal Energies -1914.579030 Eh
Sum of electronic and thermal Enthalpies -1914.578086 Eh
Sum of electronic and thermal Free Energies -1914.631884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2888 -0.5774 0.0000 3.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0572 -107.0901 -115.2200 -2.1140 0.0000 -0.0003

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