GENERAL INFO

Title: 000182710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 Cl 2 O 4
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: -1918.67088507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1912 -0.1128 -1.4506 5.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6575 -156.6066 -156.2010 -4.4188 -2.5882 1.5826

JOB |

Energies

Energy Value Units
SCF Done: -1918.67092501 Eh
Zero-point correction 0.367902 Eh
Thermal correction to Energy 0.390986 Eh
Thermal correction to Enthalpy 0.391931 Eh
Thermal correction to Gibbs Free Energy 0.312961 Eh
Sum of electronic and zero-point Energies -1918.303023 Eh
Sum of electronic and thermal Energies -1918.279939 Eh
Sum of electronic and thermal Enthalpies -1918.278994 Eh
Sum of electronic and thermal Free Energies -1918.357964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7102 -2.5762 -0.4876 5.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1883 -157.6612 -155.9513 2.3128 4.3315 1.8324

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