GENERAL INFO

Title: 000221891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130404
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: -997.370148697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6323 0.3457 1.1400 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0335 -81.9852 -83.6934 5.0786 5.1494 -1.5237

JOB |

Energies

Energy Value Units
SCF Done: -997.370100465 Eh
Zero-point correction 0.187227 Eh
Thermal correction to Energy 0.199171 Eh
Thermal correction to Enthalpy 0.200115 Eh
Thermal correction to Gibbs Free Energy 0.146952 Eh
Sum of electronic and zero-point Energies -997.182873 Eh
Sum of electronic and thermal Energies -997.170929 Eh
Sum of electronic and thermal Enthalpies -997.169985 Eh
Sum of electronic and thermal Free Energies -997.223148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5171 0.5397 1.3117 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7800 -80.8142 -83.2742 4.1007 5.8760 -0.5726

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