GENERAL INFO

Title: 000067340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41344
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: -770.034284938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7796 -1.0320 -0.0009 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0977 -59.7200 -54.8080 -1.5726 -0.0135 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -770.034276095 Eh
Zero-point correction 0.158026 Eh
Thermal correction to Energy 0.168215 Eh
Thermal correction to Enthalpy 0.169160 Eh
Thermal correction to Gibbs Free Energy 0.121026 Eh
Sum of electronic and zero-point Energies -769.876251 Eh
Sum of electronic and thermal Energies -769.866061 Eh
Sum of electronic and thermal Enthalpies -769.865116 Eh
Sum of electronic and thermal Free Energies -769.913250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7020 -1.2830 0.0018 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1506 -60.3273 -54.8079 -2.2918 0.0011 -0.0009

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