GENERAL INFO

Title: 000077110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 2 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: -1870.47839795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6883 -3.0165 4.9504 6.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4602 -93.4375 -104.8796 4.3971 -2.7916 -0.1355

JOB |

Energies

Energy Value Units
SCF Done: -1870.47841589 Eh
Zero-point correction 0.149705 Eh
Thermal correction to Energy 0.167481 Eh
Thermal correction to Enthalpy 0.168425 Eh
Thermal correction to Gibbs Free Energy 0.101335 Eh
Sum of electronic and zero-point Energies -1870.328711 Eh
Sum of electronic and thermal Energies -1870.310935 Eh
Sum of electronic and thermal Enthalpies -1870.309991 Eh
Sum of electronic and thermal Free Energies -1870.377081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0295 3.5622 4.4330 6.0382

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0838 -103.0879 -104.2060 4.3467 1.5562 -1.2335

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