GENERAL INFO

Title: 000173565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107580
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: -879.881609154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0928 0.2522 0.2414 0.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6452 -66.8265 -62.1790 -7.4025 2.4481 -0.8092

JOB |

Energies

Energy Value Units
SCF Done: -879.881602837 Eh
Zero-point correction 0.115092 Eh
Thermal correction to Energy 0.125336 Eh
Thermal correction to Enthalpy 0.126280 Eh
Thermal correction to Gibbs Free Energy 0.077395 Eh
Sum of electronic and zero-point Energies -879.766511 Eh
Sum of electronic and thermal Energies -879.756267 Eh
Sum of electronic and thermal Enthalpies -879.755323 Eh
Sum of electronic and thermal Free Energies -879.804208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 0.3191 -0.1283 0.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1203 -67.6056 -62.9971 4.1183 4.0100 -1.9433

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