GENERAL INFO

Title: 000194299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 1 O 5 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: -1412.35448981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7157 -0.5278 0.2055 0.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7800 -96.9272 -84.7240 32.3115 7.1753 -2.4514

JOB |

Energies

Energy Value Units
SCF Done: -1412.35448320 Eh
Zero-point correction 0.183786 Eh
Thermal correction to Energy 0.200743 Eh
Thermal correction to Enthalpy 0.201688 Eh
Thermal correction to Gibbs Free Energy 0.134621 Eh
Sum of electronic and zero-point Energies -1412.170697 Eh
Sum of electronic and thermal Energies -1412.153740 Eh
Sum of electronic and thermal Enthalpies -1412.152796 Eh
Sum of electronic and thermal Free Energies -1412.219862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 -0.5236 -0.2526 0.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8899 -98.1164 -84.2906 -32.9572 4.4398 1.0893

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