GENERAL INFO

Title: 000115793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -2295.18012943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9535 1.1771 3.7990 6.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4310 -112.0301 -125.9521 -5.2087 3.9681 5.2762

JOB |

Energies

Energy Value Units
SCF Done: -2295.18018643 Eh
Zero-point correction 0.189155 Eh
Thermal correction to Energy 0.208732 Eh
Thermal correction to Enthalpy 0.209677 Eh
Thermal correction to Gibbs Free Energy 0.136627 Eh
Sum of electronic and zero-point Energies -2294.991032 Eh
Sum of electronic and thermal Energies -2294.971454 Eh
Sum of electronic and thermal Enthalpies -2294.970510 Eh
Sum of electronic and thermal Free Energies -2295.043559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3034 0.4459 -4.6500 6.3514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6306 -110.2058 -124.2255 5.5626 8.1187 -4.2069

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