GENERAL INFO

Title: 000018711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 Cl 1 O 6 P 1
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: -1756.26076250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4855 0.1810 -3.1581 5.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9745 -136.8533 -141.1913 8.7724 1.7215 7.2106

JOB |

Energies

Energy Value Units
SCF Done: -1756.26066219 Eh
Zero-point correction 0.271415 Eh
Thermal correction to Energy 0.295808 Eh
Thermal correction to Enthalpy 0.296752 Eh
Thermal correction to Gibbs Free Energy 0.208938 Eh
Sum of electronic and zero-point Energies -1755.989247 Eh
Sum of electronic and thermal Energies -1755.964854 Eh
Sum of electronic and thermal Enthalpies -1755.963910 Eh
Sum of electronic and thermal Free Energies -1756.051724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3860 0.8933 3.1752 5.4878

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9314 -140.2085 -136.4320 -7.9162 4.3807 -7.2376

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