GENERAL INFO

Title: 000159227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 Cl 2 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: -1846.85163107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8507 -2.3997 1.8811 4.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0401 -153.9283 -161.1385 -13.2711 1.4278 -1.4427

JOB |

Energies

Energy Value Units
SCF Done: -1846.85147822 Eh
Zero-point correction 0.406058 Eh
Thermal correction to Energy 0.433606 Eh
Thermal correction to Enthalpy 0.434550 Eh
Thermal correction to Gibbs Free Energy 0.344454 Eh
Sum of electronic and zero-point Energies -1846.445420 Eh
Sum of electronic and thermal Energies -1846.417872 Eh
Sum of electronic and thermal Enthalpies -1846.416928 Eh
Sum of electronic and thermal Free Energies -1846.507024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1677 1.4430 2.3043 4.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6163 -149.9009 -160.1895 -10.5285 -3.0608 4.4866

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