GENERAL INFO

Title: 000020026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15135
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: -691.521799797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 -0.6613 2.7322 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6019 -47.1900 -42.2094 -5.7401 0.6796 0.9550

JOB |

Energies

Energy Value Units
SCF Done: -691.521778850 Eh
Zero-point correction 0.101244 Eh
Thermal correction to Energy 0.108887 Eh
Thermal correction to Enthalpy 0.109831 Eh
Thermal correction to Gibbs Free Energy 0.068688 Eh
Sum of electronic and zero-point Energies -691.420535 Eh
Sum of electronic and thermal Energies -691.412892 Eh
Sum of electronic and thermal Enthalpies -691.411948 Eh
Sum of electronic and thermal Free Energies -691.453091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1875 -0.3500 2.7839 2.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9691 -43.2480 -42.9880 -5.7611 2.6715 1.8750

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