GENERAL INFO

Title: 000118488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1466.96338540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2404 0.0314 -0.5065 0.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5031 -165.5620 -161.0455 -14.4436 -3.1657 4.6438

JOB |

Energies

Energy Value Units
SCF Done: -1466.96338595 Eh
Zero-point correction 0.483552 Eh
Thermal correction to Energy 0.510908 Eh
Thermal correction to Enthalpy 0.511852 Eh
Thermal correction to Gibbs Free Energy 0.421148 Eh
Sum of electronic and zero-point Energies -1466.479834 Eh
Sum of electronic and thermal Energies -1466.452478 Eh
Sum of electronic and thermal Enthalpies -1466.451534 Eh
Sum of electronic and thermal Free Energies -1466.542238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2382 -0.3916 0.3241 0.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9600 -158.2893 -168.6441 10.6286 9.3424 -1.0990

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