GENERAL INFO

Title: 000073888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 O 3
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: -879.880369003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0141 -0.5430 0.1200 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2020 -67.4096 -56.6767 3.9830 0.0903 0.1036

JOB |

Energies

Energy Value Units
SCF Done: -879.880355692 Eh
Zero-point correction 0.115276 Eh
Thermal correction to Energy 0.125025 Eh
Thermal correction to Enthalpy 0.125969 Eh
Thermal correction to Gibbs Free Energy 0.078453 Eh
Sum of electronic and zero-point Energies -879.765080 Eh
Sum of electronic and thermal Energies -879.755331 Eh
Sum of electronic and thermal Enthalpies -879.754387 Eh
Sum of electronic and thermal Free Energies -879.801903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0457 0.2219 0.0827 4.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5876 -67.9628 -56.6737 4.0161 0.0164 -0.1209

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