GENERAL INFO

Title: 000076816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 Cl 1 O 7 P 2
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: -1827.07213759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5875 2.5425 -3.5415 5.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3593 -102.0975 -99.5237 -2.7262 5.9416 -4.4750

JOB |

Energies

Energy Value Units
SCF Done: -1827.07203062 Eh
Zero-point correction 0.169275 Eh
Thermal correction to Energy 0.189123 Eh
Thermal correction to Enthalpy 0.190067 Eh
Thermal correction to Gibbs Free Energy 0.117162 Eh
Sum of electronic and zero-point Energies -1826.902755 Eh
Sum of electronic and thermal Energies -1826.882907 Eh
Sum of electronic and thermal Enthalpies -1826.881963 Eh
Sum of electronic and thermal Free Energies -1826.954869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7404 1.9285 4.3536 5.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8514 -103.2448 -97.9768 1.0838 4.8721 4.2214

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