GENERAL INFO

Title: 000122536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -846.337518834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6936 0.6485 1.0712 2.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7474 -61.1021 -62.7901 -2.5880 -4.1750 -4.6189

JOB |

Energies

Energy Value Units
SCF Done: -846.337543202 Eh
Zero-point correction 0.185021 Eh
Thermal correction to Energy 0.196910 Eh
Thermal correction to Enthalpy 0.197854 Eh
Thermal correction to Gibbs Free Energy 0.145837 Eh
Sum of electronic and zero-point Energies -846.152522 Eh
Sum of electronic and thermal Energies -846.140633 Eh
Sum of electronic and thermal Enthalpies -846.139689 Eh
Sum of electronic and thermal Free Energies -846.191706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7204 -0.5136 1.0767 2.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6392 -60.2073 -63.3956 -1.8012 3.7961 4.2511

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