GENERAL INFO

Title: 000181373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 2 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: -1885.87746528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6297 2.6310 1.0625 3.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2051 -181.1600 -163.9853 5.9119 1.8355 -7.5076

JOB |

Energies

Energy Value Units
SCF Done: -1885.87743673 Eh
Zero-point correction 0.425841 Eh
Thermal correction to Energy 0.451501 Eh
Thermal correction to Enthalpy 0.452445 Eh
Thermal correction to Gibbs Free Energy 0.364709 Eh
Sum of electronic and zero-point Energies -1885.451596 Eh
Sum of electronic and thermal Energies -1885.425936 Eh
Sum of electronic and thermal Enthalpies -1885.424992 Eh
Sum of electronic and thermal Free Energies -1885.512728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7587 -2.7038 0.5526 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4519 -184.1300 -161.7098 6.7989 2.4276 1.2612

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