GENERAL INFO

Title: 000254507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2
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: -997.327603127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8042 -1.3384 -0.0405 2.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7024 -78.5281 -83.2012 6.3578 2.4872 -1.4850

JOB |

Energies

Energy Value Units
SCF Done: -997.327582835 Eh
Zero-point correction 0.184962 Eh
Thermal correction to Energy 0.197950 Eh
Thermal correction to Enthalpy 0.198894 Eh
Thermal correction to Gibbs Free Energy 0.144012 Eh
Sum of electronic and zero-point Energies -997.142621 Eh
Sum of electronic and thermal Energies -997.129633 Eh
Sum of electronic and thermal Enthalpies -997.128689 Eh
Sum of electronic and thermal Free Energies -997.183570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7709 1.3233 0.4018 2.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0027 -77.8068 -83.3672 -5.8243 -3.3670 -0.0616

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