GENERAL INFO

Title: 000068065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 Cl 1 O 8
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: -1794.39281294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8679 -4.7824 1.3861 5.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6710 -172.1227 -175.1685 -0.2832 -12.0230 -3.0565

JOB |

Energies

Energy Value Units
SCF Done: -1794.39282860 Eh
Zero-point correction 0.324973 Eh
Thermal correction to Energy 0.352487 Eh
Thermal correction to Enthalpy 0.353432 Eh
Thermal correction to Gibbs Free Energy 0.265927 Eh
Sum of electronic and zero-point Energies -1794.067855 Eh
Sum of electronic and thermal Energies -1794.040341 Eh
Sum of electronic and thermal Enthalpies -1794.039397 Eh
Sum of electronic and thermal Free Energies -1794.126902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2140 -4.2878 -2.3841 5.0540

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0169 -174.5229 -173.8937 -2.2879 -11.9451 3.9000

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