GENERAL INFO

Title: 000068242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -802.310591824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1937 -1.5933 0.0001 5.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2291 -52.5983 -53.3852 -1.2370 0.0005 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -802.310622175 Eh
Zero-point correction 0.068367 Eh
Thermal correction to Energy 0.075183 Eh
Thermal correction to Enthalpy 0.076127 Eh
Thermal correction to Gibbs Free Energy 0.036211 Eh
Sum of electronic and zero-point Energies -802.242255 Eh
Sum of electronic and thermal Energies -802.235440 Eh
Sum of electronic and thermal Enthalpies -802.234495 Eh
Sum of electronic and thermal Free Energies -802.274412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8133 -2.5192 0.0001 5.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2193 -53.5763 -53.3856 -0.5149 0.0001 0.0002

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