GENERAL INFO

Title: 000068987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42915
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: -766.682536785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3953 -3.5643 0.0701 3.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8795 -54.5226 -46.6368 -1.2550 -0.0220 0.1097

JOB |

Energies

Energy Value Units
SCF Done: -766.682495144 Eh
Zero-point correction 0.105886 Eh
Thermal correction to Energy 0.114164 Eh
Thermal correction to Enthalpy 0.115108 Eh
Thermal correction to Gibbs Free Energy 0.072554 Eh
Sum of electronic and zero-point Energies -766.576609 Eh
Sum of electronic and thermal Energies -766.568331 Eh
Sum of electronic and thermal Enthalpies -766.567387 Eh
Sum of electronic and thermal Free Energies -766.609941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9378 3.0181 0.0167 3.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7603 -53.3492 -46.6351 2.1941 0.0267 0.0311

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