GENERAL INFO

Title: 000091264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1765.81943180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7045 -2.5304 0.7179 2.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7854 -98.0995 -90.1845 -5.2364 1.4218 -3.7229

JOB |

Energies

Energy Value Units
SCF Done: -1765.81941669 Eh
Zero-point correction 0.158283 Eh
Thermal correction to Energy 0.171210 Eh
Thermal correction to Enthalpy 0.172154 Eh
Thermal correction to Gibbs Free Energy 0.117495 Eh
Sum of electronic and zero-point Energies -1765.661134 Eh
Sum of electronic and thermal Energies -1765.648207 Eh
Sum of electronic and thermal Enthalpies -1765.647262 Eh
Sum of electronic and thermal Free Energies -1765.701922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6072 -2.5821 0.6150 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3297 -96.3038 -90.4355 -4.5404 0.4666 -4.5256

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