GENERAL INFO

Title: 000228237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2
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: -958.154426819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0677 -2.0365 -0.0775 2.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8640 -81.0190 -77.1703 -1.8600 -2.0184 2.4070

JOB |

Energies

Energy Value Units
SCF Done: -958.154447070 Eh
Zero-point correction 0.159108 Eh
Thermal correction to Energy 0.170424 Eh
Thermal correction to Enthalpy 0.171368 Eh
Thermal correction to Gibbs Free Energy 0.119755 Eh
Sum of electronic and zero-point Energies -957.995339 Eh
Sum of electronic and thermal Energies -957.984023 Eh
Sum of electronic and thermal Enthalpies -957.983079 Eh
Sum of electronic and thermal Free Energies -958.034692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5201 -1.7501 0.9077 2.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0547 -80.2943 -75.3000 2.7643 -3.0074 -1.2129

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