GENERAL INFO

Title: 000101164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -765.469885338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9626 -4.5773 -1.1992 5.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4264 -53.3844 -44.5871 -2.6380 0.1170 -0.0755

JOB |

Energies

Energy Value Units
SCF Done: -765.469859418 Eh
Zero-point correction 0.086532 Eh
Thermal correction to Energy 0.092975 Eh
Thermal correction to Enthalpy 0.093920 Eh
Thermal correction to Gibbs Free Energy 0.055220 Eh
Sum of electronic and zero-point Energies -765.383328 Eh
Sum of electronic and thermal Energies -765.376884 Eh
Sum of electronic and thermal Enthalpies -765.375940 Eh
Sum of electronic and thermal Free Energies -765.414639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7964 -5.1313 1.2684 5.5827

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7331 -52.7396 -44.5642 4.7943 -0.7829 0.4923

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