GENERAL INFO

Title: 000160846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 3 O 3 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: -2334.23592868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3646 2.8843 -3.1784 6.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0957 -135.2594 -127.4407 -4.8532 0.7546 6.8159

JOB |

Energies

Energy Value Units
SCF Done: -2334.23592531 Eh
Zero-point correction 0.202633 Eh
Thermal correction to Energy 0.222769 Eh
Thermal correction to Enthalpy 0.223713 Eh
Thermal correction to Gibbs Free Energy 0.149596 Eh
Sum of electronic and zero-point Energies -2334.033293 Eh
Sum of electronic and thermal Energies -2334.013157 Eh
Sum of electronic and thermal Enthalpies -2334.012212 Eh
Sum of electronic and thermal Free Energies -2334.086330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8432 3.5120 -1.2955 6.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0117 -134.5339 -127.9440 1.9025 -3.9875 7.4068

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