GENERAL INFO

Title: 000161186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -766.685267646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9081 -1.1145 0.0235 2.2099

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5605 -51.9583 -48.3563 -1.7380 2.4016 2.0676

JOB |

Energies

Energy Value Units
SCF Done: -766.685263976 Eh
Zero-point correction 0.107097 Eh
Thermal correction to Energy 0.115272 Eh
Thermal correction to Enthalpy 0.116216 Eh
Thermal correction to Gibbs Free Energy 0.073134 Eh
Sum of electronic and zero-point Energies -766.578167 Eh
Sum of electronic and thermal Energies -766.569992 Eh
Sum of electronic and thermal Enthalpies -766.569048 Eh
Sum of electronic and thermal Free Energies -766.612130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9447 1.0267 -0.2180 2.2098

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9912 -51.5468 -48.7183 1.9554 -2.3749 2.5364

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