GENERAL INFO

Title: 000281026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23ClO2
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: -1537.36387196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1108 -1.0939 -1.3119 1.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4662 -153.6047 -171.1808 -1.3084 10.0744 2.8894

JOB |

Energies

Energy Value Units
SCF Done: -1537.36379794 Eh
Zero-point correction 0.398718 Eh
Thermal correction to Energy 0.424857 Eh
Thermal correction to Enthalpy 0.425802 Eh
Thermal correction to Gibbs Free Energy 0.336557 Eh
Sum of electronic and zero-point Energies -1536.965080 Eh
Sum of electronic and thermal Energies -1536.938941 Eh
Sum of electronic and thermal Enthalpies -1536.937996 Eh
Sum of electronic and thermal Free Energies -1537.027241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0583 1.4326 -0.9356 1.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3480 -153.5280 -171.0281 1.0147 -9.8644 2.6278

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