GENERAL INFO

Title: 000182739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 Cl 1 O 10
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: -1795.96179198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 -3.0783 1.4225 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0055 -164.7372 -161.0912 -1.2802 1.9229 1.8437

JOB |

Energies

Energy Value Units
SCF Done: -1795.96186917 Eh
Zero-point correction 0.383812 Eh
Thermal correction to Energy 0.408954 Eh
Thermal correction to Enthalpy 0.409898 Eh
Thermal correction to Gibbs Free Energy 0.330901 Eh
Sum of electronic and zero-point Energies -1795.578057 Eh
Sum of electronic and thermal Energies -1795.552916 Eh
Sum of electronic and thermal Enthalpies -1795.551971 Eh
Sum of electronic and thermal Free Energies -1795.630968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1095 3.2582 -0.9379 3.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0171 -165.7555 -160.6483 1.1852 -1.8636 1.3781

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