GENERAL INFO

Title: 000237806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144215
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: -958.123064018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0346 4.2012 -0.0093 7.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3250 -71.6113 -78.5804 0.8051 -0.0164 -0.0362

JOB |

Energies

Energy Value Units
SCF Done: -958.123080888 Eh
Zero-point correction 0.157922 Eh
Thermal correction to Energy 0.169555 Eh
Thermal correction to Enthalpy 0.170499 Eh
Thermal correction to Gibbs Free Energy 0.118905 Eh
Sum of electronic and zero-point Energies -957.965159 Eh
Sum of electronic and thermal Energies -957.953526 Eh
Sum of electronic and thermal Enthalpies -957.952582 Eh
Sum of electronic and thermal Free Energies -958.004176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9363 -4.3389 0.0006 7.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1761 -72.6116 -78.5806 -1.6537 -0.0029 -0.0054

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