GENERAL INFO

Title: 000223538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO
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: -884.170361329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6035 0.7713 -0.5656 1.8671

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0686 -72.7285 -69.1148 -0.6202 2.5597 -3.4059

JOB |

Energies

Energy Value Units
SCF Done: -884.170292033 Eh
Zero-point correction 0.177125 Eh
Thermal correction to Energy 0.188256 Eh
Thermal correction to Enthalpy 0.189200 Eh
Thermal correction to Gibbs Free Energy 0.135656 Eh
Sum of electronic and zero-point Energies -883.993167 Eh
Sum of electronic and thermal Energies -883.982036 Eh
Sum of electronic and thermal Enthalpies -883.981092 Eh
Sum of electronic and thermal Free Energies -884.034636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4636 1.1136 0.3214 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1326 -66.9206 -74.7901 -0.8196 0.2604 -0.0735

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