GENERAL INFO

Title: 000137488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -845.186595694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5981 3.8073 0.5018 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2873 -66.6539 -60.4310 -0.6639 6.5613 0.9680

JOB |

Energies

Energy Value Units
SCF Done: -845.186580731 Eh
Zero-point correction 0.161775 Eh
Thermal correction to Energy 0.172389 Eh
Thermal correction to Enthalpy 0.173333 Eh
Thermal correction to Gibbs Free Energy 0.123526 Eh
Sum of electronic and zero-point Energies -845.024806 Eh
Sum of electronic and thermal Energies -845.014192 Eh
Sum of electronic and thermal Enthalpies -845.013248 Eh
Sum of electronic and thermal Free Energies -845.063054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2894 3.8744 0.1000 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7441 -65.4176 -60.4963 -0.7933 6.4432 2.3403

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