GENERAL INFO

Title: 000118090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 O 2
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: -804.729186739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1442 -3.6688 -1.7376 5.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4579 -60.9470 -50.8078 -0.2976 -1.4159 0.2681

JOB |

Energies

Energy Value Units
SCF Done: -804.729198811 Eh
Zero-point correction 0.113750 Eh
Thermal correction to Energy 0.121706 Eh
Thermal correction to Enthalpy 0.122650 Eh
Thermal correction to Gibbs Free Energy 0.080504 Eh
Sum of electronic and zero-point Energies -804.615449 Eh
Sum of electronic and thermal Energies -804.607493 Eh
Sum of electronic and thermal Enthalpies -804.606549 Eh
Sum of electronic and thermal Free Energies -804.648695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3877 -4.3107 1.8963 5.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8062 -62.1441 -50.5672 -1.3483 -0.4542 0.8580

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