GENERAL INFO

Title: 000263060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22Cl4O4
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: -2838.61731220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -3.8153 0.1510 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6886 -185.9246 -181.6230 -0.1937 -1.2500 0.3433

JOB |

Energies

Energy Value Units
SCF Done: -2838.61731953 Eh
Zero-point correction 0.364675 Eh
Thermal correction to Energy 0.395186 Eh
Thermal correction to Enthalpy 0.396130 Eh
Thermal correction to Gibbs Free Energy 0.295935 Eh
Sum of electronic and zero-point Energies -2838.252644 Eh
Sum of electronic and thermal Energies -2838.222133 Eh
Sum of electronic and thermal Enthalpies -2838.221189 Eh
Sum of electronic and thermal Free Energies -2838.321385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -0.0274 3.8182 3.8184

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8111 -181.4830 -190.1327 -2.4257 -0.0173 0.0454

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