GENERAL INFO

Title: 000174256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 1 O 6
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: -1721.33623885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3444 -3.5102 2.1046 4.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6912 -169.9945 -144.0337 0.9694 12.7737 1.1112

JOB |

Energies

Energy Value Units
SCF Done: -1721.33621095 Eh
Zero-point correction 0.352814 Eh
Thermal correction to Energy 0.379858 Eh
Thermal correction to Enthalpy 0.380802 Eh
Thermal correction to Gibbs Free Energy 0.290162 Eh
Sum of electronic and zero-point Energies -1720.983397 Eh
Sum of electronic and thermal Energies -1720.956353 Eh
Sum of electronic and thermal Enthalpies -1720.955409 Eh
Sum of electronic and thermal Free Energies -1721.046049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8890 -4.6004 -0.5426 4.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9883 -169.0135 -155.2954 10.0668 18.7811 3.8384

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