GENERAL INFO

Title: 000007998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5649
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: -766.669270140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0188 -0.0352 -0.0082 4.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5875 -52.9389 -47.2541 -1.8365 -0.0038 0.0213

JOB |

Energies

Energy Value Units
SCF Done: -766.669271172 Eh
Zero-point correction 0.106473 Eh
Thermal correction to Energy 0.114855 Eh
Thermal correction to Enthalpy 0.115799 Eh
Thermal correction to Gibbs Free Energy 0.072176 Eh
Sum of electronic and zero-point Energies -766.562798 Eh
Sum of electronic and thermal Energies -766.554416 Eh
Sum of electronic and thermal Enthalpies -766.553472 Eh
Sum of electronic and thermal Free Energies -766.597095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9973 -0.4146 0.0019 4.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6855 -53.3611 -47.2540 1.9225 0.0022 0.0027

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