GENERAL INFO

Title: 000028049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1838.78774284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7519 0.9423 0.1253 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7708 -96.2956 -95.1125 0.0159 0.1068 -5.6649

JOB |

Energies

Energy Value Units
SCF Done: -1838.78769006 Eh
Zero-point correction 0.131804 Eh
Thermal correction to Energy 0.145894 Eh
Thermal correction to Enthalpy 0.146839 Eh
Thermal correction to Gibbs Free Energy 0.089617 Eh
Sum of electronic and zero-point Energies -1838.655886 Eh
Sum of electronic and thermal Energies -1838.641796 Eh
Sum of electronic and thermal Enthalpies -1838.640851 Eh
Sum of electronic and thermal Free Energies -1838.698073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6712 -1.2024 0.2421 3.8706

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6193 -96.5062 -94.5718 -1.5127 0.5361 5.5256

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