GENERAL INFO

Title: 000145267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -1602.85328468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8448 -2.2704 -5.0123 6.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3653 -125.2091 -133.2148 0.3217 0.4143 1.1413

JOB |

Energies

Energy Value Units
SCF Done: -1602.85324391 Eh
Zero-point correction 0.271428 Eh
Thermal correction to Energy 0.298107 Eh
Thermal correction to Enthalpy 0.299051 Eh
Thermal correction to Gibbs Free Energy 0.211400 Eh
Sum of electronic and zero-point Energies -1602.581816 Eh
Sum of electronic and thermal Energies -1602.555137 Eh
Sum of electronic and thermal Enthalpies -1602.554193 Eh
Sum of electronic and thermal Free Energies -1602.641844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2138 2.5266 4.6543 6.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0533 -124.7781 -132.9632 1.1843 -0.0109 0.5467

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