GENERAL INFO

Title: 000078705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 O 1
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: -729.558878342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7686 1.1368 0.2654 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8636 -48.8503 -49.4028 -1.1803 -0.9225 2.3541

JOB |

Energies

Energy Value Units
SCF Done: -729.558902684 Eh
Zero-point correction 0.109176 Eh
Thermal correction to Energy 0.116392 Eh
Thermal correction to Enthalpy 0.117336 Eh
Thermal correction to Gibbs Free Energy 0.076498 Eh
Sum of electronic and zero-point Energies -729.449727 Eh
Sum of electronic and thermal Energies -729.442511 Eh
Sum of electronic and thermal Enthalpies -729.441567 Eh
Sum of electronic and thermal Free Energies -729.482405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6750 -1.1896 0.8023 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7050 -51.7400 -46.6940 -0.5856 0.4254 1.1033

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