GENERAL INFO

Title: 000170008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -770.034553811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8305 0.9336 0.3243 3.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9092 -59.6394 -55.3558 0.9362 -0.1529 -0.9775

JOB |

Energies

Energy Value Units
SCF Done: -770.034583843 Eh
Zero-point correction 0.157625 Eh
Thermal correction to Energy 0.167769 Eh
Thermal correction to Enthalpy 0.168713 Eh
Thermal correction to Gibbs Free Energy 0.120962 Eh
Sum of electronic and zero-point Energies -769.876958 Eh
Sum of electronic and thermal Energies -769.866815 Eh
Sum of electronic and thermal Enthalpies -769.865871 Eh
Sum of electronic and thermal Free Energies -769.913622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7211 -1.2487 -0.4957 3.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1412 -60.1305 -55.4206 -1.5712 -0.3337 -1.1768

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