GENERAL INFO

Title: 000171868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 33 Cl 1 O 1
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: -1468.15650363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4270 1.7095 1.0439 2.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3548 -171.0172 -163.4452 4.2119 1.7149 -1.7723

JOB |

Energies

Energy Value Units
SCF Done: -1468.15650177 Eh
Zero-point correction 0.505291 Eh
Thermal correction to Energy 0.533649 Eh
Thermal correction to Enthalpy 0.534594 Eh
Thermal correction to Gibbs Free Energy 0.444908 Eh
Sum of electronic and zero-point Energies -1467.651211 Eh
Sum of electronic and thermal Energies -1467.622852 Eh
Sum of electronic and thermal Enthalpies -1467.621908 Eh
Sum of electronic and thermal Free Energies -1467.711594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 1.6327 1.1763 2.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7374 -170.1474 -163.8037 4.2518 1.9730 -2.1721

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