GENERAL INFO

Title: 000181056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106398
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: -1918.67895594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5761 0.6790 0.6052 1.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5193 -154.9436 -163.5263 -6.0068 4.2897 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -1918.67893453 Eh
Zero-point correction 0.366932 Eh
Thermal correction to Energy 0.390377 Eh
Thermal correction to Enthalpy 0.391321 Eh
Thermal correction to Gibbs Free Energy 0.310266 Eh
Sum of electronic and zero-point Energies -1918.312002 Eh
Sum of electronic and thermal Energies -1918.288558 Eh
Sum of electronic and thermal Enthalpies -1918.287614 Eh
Sum of electronic and thermal Free Energies -1918.368669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5112 -0.8141 0.4860 1.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3936 -155.0017 -164.7556 -5.2647 -3.1926 0.7473

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