GENERAL INFO

Title: 000262680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Cl3O
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: -1802.94330039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9987 -2.1328 0.9277 3.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2645 -96.4437 -98.8232 -0.9599 6.8004 0.3298

JOB |

Energies

Energy Value Units
SCF Done: -1802.94332391 Eh
Zero-point correction 0.156652 Eh
Thermal correction to Energy 0.170240 Eh
Thermal correction to Enthalpy 0.171184 Eh
Thermal correction to Gibbs Free Energy 0.115429 Eh
Sum of electronic and zero-point Energies -1802.786672 Eh
Sum of electronic and thermal Energies -1802.773084 Eh
Sum of electronic and thermal Enthalpies -1802.772140 Eh
Sum of electronic and thermal Free Energies -1802.827895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2201 1.8542 -0.7726 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5230 -95.6379 -98.4030 0.2514 -5.9475 -0.6171

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