GENERAL INFO

Title: 000020453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 3 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: -2409.58954703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2703 -0.9840 1.3642 1.7036

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6770 -128.6857 -126.0632 -12.6079 -2.8660 -1.8241

JOB |

Energies

Energy Value Units
SCF Done: -2409.58948210 Eh
Zero-point correction 0.218980 Eh
Thermal correction to Energy 0.241882 Eh
Thermal correction to Enthalpy 0.242826 Eh
Thermal correction to Gibbs Free Energy 0.163240 Eh
Sum of electronic and zero-point Energies -2409.370502 Eh
Sum of electronic and thermal Energies -2409.347600 Eh
Sum of electronic and thermal Enthalpies -2409.346656 Eh
Sum of electronic and thermal Free Energies -2409.426242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6797 -0.5128 1.4742 1.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4039 -133.1450 -125.8072 -9.6272 -2.6849 1.1459

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