GENERAL INFO

Title: 000247341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16Cl2O
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: -1461.32036354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6154 2.3791 -0.0001 2.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6972 -115.3086 -105.8818 6.4699 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1461.32044676 Eh
Zero-point correction 0.249035 Eh
Thermal correction to Energy 0.266335 Eh
Thermal correction to Enthalpy 0.267279 Eh
Thermal correction to Gibbs Free Energy 0.203679 Eh
Sum of electronic and zero-point Energies -1461.071412 Eh
Sum of electronic and thermal Energies -1461.054112 Eh
Sum of electronic and thermal Enthalpies -1461.053168 Eh
Sum of electronic and thermal Free Energies -1461.116768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 -2.4129 0.0001 2.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6026 -114.2321 -105.8826 -8.0351 0.0009 0.0003

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