GENERAL INFO

Title: 000088712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.167646104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 -1.3496 0.1816 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7922 -73.6592 -78.3232 7.8296 2.1202 0.8026

JOB |

Energies

Energy Value Units
SCF Done: -958.167655744 Eh
Zero-point correction 0.159375 Eh
Thermal correction to Energy 0.170726 Eh
Thermal correction to Enthalpy 0.171670 Eh
Thermal correction to Gibbs Free Energy 0.120051 Eh
Sum of electronic and zero-point Energies -958.008280 Eh
Sum of electronic and thermal Energies -957.996930 Eh
Sum of electronic and thermal Enthalpies -957.995986 Eh
Sum of electronic and thermal Free Energies -958.047605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6639 -1.3431 0.1656 1.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9991 -73.8791 -78.2194 8.6991 1.7488 0.8707

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