GENERAL INFO

Title: 000084143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 1
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: -882.969497230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1875 0.7768 -0.0728 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3349 -73.8768 -72.1920 -6.3975 -1.7634 0.8708

JOB |

Energies

Energy Value Units
SCF Done: -882.969469625 Eh
Zero-point correction 0.153059 Eh
Thermal correction to Energy 0.163534 Eh
Thermal correction to Enthalpy 0.164478 Eh
Thermal correction to Gibbs Free Energy 0.116451 Eh
Sum of electronic and zero-point Energies -882.816410 Eh
Sum of electronic and thermal Energies -882.805936 Eh
Sum of electronic and thermal Enthalpies -882.804992 Eh
Sum of electronic and thermal Free Energies -882.853019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0514 -1.1995 0.1351 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2500 -71.5327 -72.7486 6.9644 -0.1278 1.4878

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