GENERAL INFO

Title: 000228540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34Cl2O
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: -1814.57516746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7450 -1.7599 -0.5486 2.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5453 -148.1652 -166.1689 22.3224 3.6632 0.9167

JOB |

Energies

Energy Value Units
SCF Done: -1814.57518009 Eh
Zero-point correction 0.501501 Eh
Thermal correction to Energy 0.530583 Eh
Thermal correction to Enthalpy 0.531527 Eh
Thermal correction to Gibbs Free Energy 0.435008 Eh
Sum of electronic and zero-point Energies -1814.073679 Eh
Sum of electronic and thermal Energies -1814.044597 Eh
Sum of electronic and thermal Enthalpies -1814.043653 Eh
Sum of electronic and thermal Free Energies -1814.140172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6888 1.7903 0.6214 2.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3235 -146.9112 -165.9539 -21.8474 -4.4626 1.9218

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