GENERAL INFO

Title: 000241199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11ClO3
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: -1034.44452015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1009 -0.0213 -1.0784 1.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2549 -79.8467 -81.7703 0.0900 -0.4533 -0.0263

JOB |

Energies

Energy Value Units
SCF Done: -1034.44451862 Eh
Zero-point correction 0.183712 Eh
Thermal correction to Energy 0.197530 Eh
Thermal correction to Enthalpy 0.198475 Eh
Thermal correction to Gibbs Free Energy 0.143166 Eh
Sum of electronic and zero-point Energies -1034.260806 Eh
Sum of electronic and thermal Energies -1034.246988 Eh
Sum of electronic and thermal Enthalpies -1034.246044 Eh
Sum of electronic and thermal Free Energies -1034.301353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1008 -0.0161 1.0786 1.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7124 -79.8449 -81.8319 0.0485 0.1960 -0.0412

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