GENERAL INFO

Title: 000092213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 3 O 3
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: -1991.27450067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3414 -0.9878 2.0216 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4040 -115.1891 -115.3997 9.4214 -6.6147 4.8933

JOB |

Energies

Energy Value Units
SCF Done: -1991.27451693 Eh
Zero-point correction 0.169693 Eh
Thermal correction to Energy 0.186771 Eh
Thermal correction to Enthalpy 0.187715 Eh
Thermal correction to Gibbs Free Energy 0.122243 Eh
Sum of electronic and zero-point Energies -1991.104824 Eh
Sum of electronic and thermal Energies -1991.087746 Eh
Sum of electronic and thermal Enthalpies -1991.086802 Eh
Sum of electronic and thermal Free Energies -1991.152274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1045 -2.0112 -1.5946 4.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0288 -110.1670 -116.0995 -11.6125 -6.6702 -4.4626

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