GENERAL INFO

Title: 000070611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 2 O 3 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: -1644.16552778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7791 0.8370 2.1097 2.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8514 -89.2473 -84.4953 4.6567 1.6741 0.6556

JOB |

Energies

Energy Value Units
SCF Done: -1644.16547036 Eh
Zero-point correction 0.134901 Eh
Thermal correction to Energy 0.147809 Eh
Thermal correction to Enthalpy 0.148753 Eh
Thermal correction to Gibbs Free Energy 0.093044 Eh
Sum of electronic and zero-point Energies -1644.030570 Eh
Sum of electronic and thermal Energies -1644.017661 Eh
Sum of electronic and thermal Enthalpies -1644.016717 Eh
Sum of electronic and thermal Free Energies -1644.072427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4546 -0.5437 1.8293 2.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7527 -87.7164 -81.6456 6.8609 -6.4730 -2.7683

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