GENERAL INFO

Title: 000086662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Cl 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: -1730.18289336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8568 1.0168 0.6907 3.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2301 -93.2261 -92.2188 1.9292 0.5330 0.4199

JOB |

Energies

Energy Value Units
SCF Done: -1730.18291867 Eh
Zero-point correction 0.200946 Eh
Thermal correction to Energy 0.213216 Eh
Thermal correction to Enthalpy 0.214161 Eh
Thermal correction to Gibbs Free Energy 0.161392 Eh
Sum of electronic and zero-point Energies -1729.981973 Eh
Sum of electronic and thermal Energies -1729.969702 Eh
Sum of electronic and thermal Enthalpies -1729.968758 Eh
Sum of electronic and thermal Free Energies -1730.021527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8891 -0.9077 -0.7075 3.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9766 -92.9578 -92.1123 -0.8827 0.0367 0.5375

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