GENERAL INFO

Title: 000042131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32017
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: -1914.72044659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9951 1.6380 0.0002 4.3178

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3833 -107.6876 -115.1986 1.4442 0.0003 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -1914.72045270 Eh
Zero-point correction 0.132213 Eh
Thermal correction to Energy 0.144965 Eh
Thermal correction to Enthalpy 0.145909 Eh
Thermal correction to Gibbs Free Energy 0.091979 Eh
Sum of electronic and zero-point Energies -1914.588240 Eh
Sum of electronic and thermal Energies -1914.575488 Eh
Sum of electronic and thermal Enthalpies -1914.574544 Eh
Sum of electronic and thermal Free Energies -1914.628474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9727 -1.6915 0.0002 4.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8444 -107.3720 -115.1986 2.9736 -0.0004 -0.0007

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