GENERAL INFO

Title: 000080608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -691.522128404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8895 2.3340 0.0260 3.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6863 -45.3583 -41.7165 6.2645 0.0848 -0.0437

JOB |

Energies

Energy Value Units
SCF Done: -691.522124030 Eh
Zero-point correction 0.101569 Eh
Thermal correction to Energy 0.108379 Eh
Thermal correction to Enthalpy 0.109324 Eh
Thermal correction to Gibbs Free Energy 0.069595 Eh
Sum of electronic and zero-point Energies -691.420555 Eh
Sum of electronic and thermal Energies -691.413745 Eh
Sum of electronic and thermal Enthalpies -691.412800 Eh
Sum of electronic and thermal Free Energies -691.452529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8653 -2.3535 -0.0005 3.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0024 -45.5657 -41.7160 7.2193 -0.0267 -0.0164

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