GENERAL INFO

Title: 000118030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93224
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: -879.847380898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1145 1.0659 2.5342 3.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4582 -64.9813 -62.3701 -3.8531 -3.3790 1.7297

JOB |

Energies

Energy Value Units
SCF Done: -879.847362362 Eh
Zero-point correction 0.114485 Eh
Thermal correction to Energy 0.125090 Eh
Thermal correction to Enthalpy 0.126034 Eh
Thermal correction to Gibbs Free Energy 0.075750 Eh
Sum of electronic and zero-point Energies -879.732877 Eh
Sum of electronic and thermal Energies -879.722272 Eh
Sum of electronic and thermal Enthalpies -879.721328 Eh
Sum of electronic and thermal Free Energies -879.771613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9888 -0.1439 -2.8378 3.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6705 -65.2417 -62.3163 3.6771 -3.3911 -1.0505

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