GENERAL INFO

Title: 000299606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25ClO3
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: -1575.62792403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -6.4994 -4.5710 7.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1329 -162.0528 -168.4925 -0.0017 -0.0040 -13.8601

JOB |

Energies

Energy Value Units
SCF Done: -1575.62787588 Eh
Zero-point correction 0.420052 Eh
Thermal correction to Energy 0.445687 Eh
Thermal correction to Enthalpy 0.446631 Eh
Thermal correction to Gibbs Free Energy 0.365254 Eh
Sum of electronic and zero-point Energies -1575.207824 Eh
Sum of electronic and thermal Energies -1575.182189 Eh
Sum of electronic and thermal Enthalpies -1575.181245 Eh
Sum of electronic and thermal Free Energies -1575.262622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -6.9611 3.8303 7.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1365 -164.0297 -164.9562 0.0000 -0.0004 13.5266

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