GENERAL INFO

Title: 000193729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1369.76272447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5453 -0.0330 -1.1572 2.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8828 -81.3231 -70.7324 -1.0983 0.7389 -6.9315

JOB |

Energies

Energy Value Units
SCF Done: -1369.76265475 Eh
Zero-point correction 0.104475 Eh
Thermal correction to Energy 0.118240 Eh
Thermal correction to Enthalpy 0.119184 Eh
Thermal correction to Gibbs Free Energy 0.061550 Eh
Sum of electronic and zero-point Energies -1369.658180 Eh
Sum of electronic and thermal Energies -1369.644415 Eh
Sum of electronic and thermal Enthalpies -1369.643471 Eh
Sum of electronic and thermal Free Energies -1369.701105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4745 -0.0754 1.2992 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9411 -79.3047 -72.9482 1.6599 0.5461 7.9116

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