GENERAL INFO

Title: 000256134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29ClO2
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: -1426.75578941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9087 0.7213 -0.1182 3.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9229 -141.6662 -161.6003 7.7867 -18.6950 1.9879

JOB |

Energies

Energy Value Units
SCF Done: -1426.75579881 Eh
Zero-point correction 0.453973 Eh
Thermal correction to Energy 0.477099 Eh
Thermal correction to Enthalpy 0.478043 Eh
Thermal correction to Gibbs Free Energy 0.402220 Eh
Sum of electronic and zero-point Energies -1426.301826 Eh
Sum of electronic and thermal Energies -1426.278700 Eh
Sum of electronic and thermal Enthalpies -1426.277756 Eh
Sum of electronic and thermal Free Energies -1426.353579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9178 0.3417 -0.5895 3.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2345 -157.1926 -148.9039 -22.2985 -8.0869 -10.7000

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