GENERAL INFO

Title: 000179129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -844.895726821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6846 0.8194 -3.0967 4.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0713 -67.9458 -65.8166 -0.5518 -8.3436 -1.6703

JOB |

Energies

Energy Value Units
SCF Done: -844.895727072 Eh
Zero-point correction 0.147493 Eh
Thermal correction to Energy 0.156968 Eh
Thermal correction to Enthalpy 0.157912 Eh
Thermal correction to Gibbs Free Energy 0.112050 Eh
Sum of electronic and zero-point Energies -844.748234 Eh
Sum of electronic and thermal Energies -844.738759 Eh
Sum of electronic and thermal Enthalpies -844.737815 Eh
Sum of electronic and thermal Free Energies -844.783678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8382 0.0783 3.0668 4.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8000 -67.2667 -65.9852 -0.1574 -6.2637 5.2868

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