GENERAL INFO

Title: 000237805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO
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: -882.994759994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3835 2.8573 0.0364 6.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5026 -68.0491 -73.2427 -6.3350 0.3675 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -882.994733605 Eh
Zero-point correction 0.153321 Eh
Thermal correction to Energy 0.163334 Eh
Thermal correction to Enthalpy 0.164278 Eh
Thermal correction to Gibbs Free Energy 0.116335 Eh
Sum of electronic and zero-point Energies -882.841413 Eh
Sum of electronic and thermal Energies -882.831400 Eh
Sum of electronic and thermal Enthalpies -882.830456 Eh
Sum of electronic and thermal Free Energies -882.878398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2834 -3.0381 0.0579 6.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0580 -68.8818 -73.2413 -5.5770 -0.3629 -0.0195

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