GENERAL INFO

Title: 000154410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 2 O 4 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: -1871.50283271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8548 1.4794 -2.0547 2.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7649 -107.9160 -106.8464 -4.3761 8.6699 7.8709

JOB |

Energies

Energy Value Units
SCF Done: -1871.50277292 Eh
Zero-point correction 0.160121 Eh
Thermal correction to Energy 0.176260 Eh
Thermal correction to Enthalpy 0.177204 Eh
Thermal correction to Gibbs Free Energy 0.114569 Eh
Sum of electronic and zero-point Energies -1871.342652 Eh
Sum of electronic and thermal Energies -1871.326513 Eh
Sum of electronic and thermal Enthalpies -1871.325569 Eh
Sum of electronic and thermal Free Energies -1871.388204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9918 2.0414 -1.4108 2.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2573 -109.4056 -106.4482 9.3645 -3.4591 7.6257

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