GENERAL INFO

Title: 000016769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 3 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: -2408.14431387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 -0.8686 4.2646 4.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1496 -130.7529 -134.0931 -5.3148 -0.2445 -8.6644

JOB |

Energies

Energy Value Units
SCF Done: -2408.14422799 Eh
Zero-point correction 0.183378 Eh
Thermal correction to Energy 0.204351 Eh
Thermal correction to Enthalpy 0.205296 Eh
Thermal correction to Gibbs Free Energy 0.129238 Eh
Sum of electronic and zero-point Energies -2407.960850 Eh
Sum of electronic and thermal Energies -2407.939877 Eh
Sum of electronic and thermal Enthalpies -2407.938932 Eh
Sum of electronic and thermal Free Energies -2408.014990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8665 0.3329 -4.3566 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6995 -134.5793 -128.1892 6.1423 0.2291 8.0990

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