GENERAL INFO

Title: 000094551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1764.84629405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6008 3.7499 1.7814 4.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8768 -92.6054 -91.3449 -4.8082 -0.2195 -0.2538

JOB |

Energies

Energy Value Units
SCF Done: -1764.84627371 Eh
Zero-point correction 0.148949 Eh
Thermal correction to Energy 0.162849 Eh
Thermal correction to Enthalpy 0.163793 Eh
Thermal correction to Gibbs Free Energy 0.106009 Eh
Sum of electronic and zero-point Energies -1764.697325 Eh
Sum of electronic and thermal Energies -1764.683425 Eh
Sum of electronic and thermal Enthalpies -1764.682480 Eh
Sum of electronic and thermal Free Energies -1764.740264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9833 4.2223 -1.0009 4.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9779 -90.3477 -91.3795 7.6577 -0.2059 -0.0866

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