GENERAL INFO

Title: 000230831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO3
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: -1072.51847692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3981 0.5823 2.0082 5.7889

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2267 -81.6777 -92.9222 13.0830 7.7198 7.8760

JOB |

Energies

Energy Value Units
SCF Done: -1072.51844249 Eh
Zero-point correction 0.189192 Eh
Thermal correction to Energy 0.203584 Eh
Thermal correction to Enthalpy 0.204529 Eh
Thermal correction to Gibbs Free Energy 0.145766 Eh
Sum of electronic and zero-point Energies -1072.329251 Eh
Sum of electronic and thermal Energies -1072.314858 Eh
Sum of electronic and thermal Enthalpies -1072.313914 Eh
Sum of electronic and thermal Free Energies -1072.372677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3273 -0.2851 -2.2478 5.7892

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8159 -83.3052 -90.3911 -13.4415 -6.2513 8.1843

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