GENERAL INFO

Title: 000124386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -1368.54498254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3330 0.6202 -0.1141 3.3921

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4149 -64.0160 -86.4764 -11.8723 2.1385 -3.3919

JOB |

Energies

Energy Value Units
SCF Done: -1368.54495522 Eh
Zero-point correction 0.081779 Eh
Thermal correction to Energy 0.094203 Eh
Thermal correction to Enthalpy 0.095147 Eh
Thermal correction to Gibbs Free Energy 0.041604 Eh
Sum of electronic and zero-point Energies -1368.463177 Eh
Sum of electronic and thermal Energies -1368.450752 Eh
Sum of electronic and thermal Enthalpies -1368.449808 Eh
Sum of electronic and thermal Free Energies -1368.503351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2981 -0.3831 -0.6956 3.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8506 -63.5250 -85.9552 12.1227 0.8711 3.8635

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