GENERAL INFO

Title: 000005217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 2 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: -2261.62386324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5774 3.8069 2.9191 4.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3932 -185.7028 -202.3019 1.9525 20.9561 -1.3753

JOB |

Energies

Energy Value Units
SCF Done: -2261.62377883 Eh
Zero-point correction 0.441072 Eh
Thermal correction to Energy 0.473623 Eh
Thermal correction to Enthalpy 0.474568 Eh
Thermal correction to Gibbs Free Energy 0.373638 Eh
Sum of electronic and zero-point Energies -2261.182707 Eh
Sum of electronic and thermal Energies -2261.150155 Eh
Sum of electronic and thermal Enthalpies -2261.149211 Eh
Sum of electronic and thermal Free Energies -2261.250141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8944 3.6624 -3.0220 4.8318

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1620 -184.6279 -208.7240 -0.9431 18.2949 -0.7108

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