GENERAL INFO

Title: 000165604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -2523.75176652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1902 0.0253 4.3161 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1909 -154.1438 -133.1156 17.7000 5.3594 -6.1121

JOB |

Energies

Energy Value Units
SCF Done: -2523.75171802 Eh
Zero-point correction 0.240093 Eh
Thermal correction to Energy 0.263262 Eh
Thermal correction to Enthalpy 0.264206 Eh
Thermal correction to Gibbs Free Energy 0.180608 Eh
Sum of electronic and zero-point Energies -2523.511625 Eh
Sum of electronic and thermal Energies -2523.488456 Eh
Sum of electronic and thermal Enthalpies -2523.487512 Eh
Sum of electronic and thermal Free Energies -2523.571110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4152 1.8889 -4.0388 4.4780

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0249 -161.2477 -129.7812 -18.3749 1.2632 -2.3579

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