GENERAL INFO

Title: 000133401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 O 9
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: -1756.50608365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5485 -0.6288 -0.0003 4.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7111 -150.2869 -165.7137 -26.0085 1.3924 -1.1043

JOB |

Energies

Energy Value Units
SCF Done: -1756.50605700 Eh
Zero-point correction 0.335498 Eh
Thermal correction to Energy 0.362004 Eh
Thermal correction to Enthalpy 0.362948 Eh
Thermal correction to Gibbs Free Energy 0.276973 Eh
Sum of electronic and zero-point Energies -1756.170559 Eh
Sum of electronic and thermal Energies -1756.144053 Eh
Sum of electronic and thermal Enthalpies -1756.143109 Eh
Sum of electronic and thermal Free Energies -1756.229084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2832 1.6339 0.2703 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7722 -138.7570 -165.8017 24.9643 0.1119 0.6428

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