GENERAL INFO

Title: 000186210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -1801.73681280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8784 1.4594 3.1590 5.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9844 -94.5486 -99.4807 -3.2674 3.0534 -3.6119

JOB |

Energies

Energy Value Units
SCF Done: -1801.73683989 Eh
Zero-point correction 0.133883 Eh
Thermal correction to Energy 0.146965 Eh
Thermal correction to Enthalpy 0.147909 Eh
Thermal correction to Gibbs Free Energy 0.092580 Eh
Sum of electronic and zero-point Energies -1801.602956 Eh
Sum of electronic and thermal Energies -1801.589875 Eh
Sum of electronic and thermal Enthalpies -1801.588931 Eh
Sum of electronic and thermal Free Energies -1801.644260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6798 -1.7846 3.2283 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6829 -93.2238 -100.4286 -4.5597 -1.4824 3.6937

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