GENERAL INFO

Title: 000290977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21ClO4
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: -1648.36420400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 0.6058 0.3965 0.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0885 -174.8183 -162.5542 -9.5964 -12.3526 -9.4305

JOB |

Energies

Energy Value Units
SCF Done: -1648.36406715 Eh
Zero-point correction 0.379676 Eh
Thermal correction to Energy 0.405005 Eh
Thermal correction to Enthalpy 0.405950 Eh
Thermal correction to Gibbs Free Energy 0.320851 Eh
Sum of electronic and zero-point Energies -1647.984391 Eh
Sum of electronic and thermal Energies -1647.959062 Eh
Sum of electronic and thermal Enthalpies -1647.958118 Eh
Sum of electronic and thermal Free Energies -1648.043216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3901 -0.5340 0.3212 0.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5959 -180.3568 -161.0483 2.2237 6.7275 11.7453

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