GENERAL INFO

Title: 000292340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11Cl2N2O3P
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: -1906.88422496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6314 -2.8669 1.3096 3.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8112 -124.5332 -112.3388 18.0460 -6.6704 3.6266

JOB |

Energies

Energy Value Units
SCF Done: -1906.88421532 Eh
Zero-point correction 0.189273 Eh
Thermal correction to Energy 0.208166 Eh
Thermal correction to Enthalpy 0.209110 Eh
Thermal correction to Gibbs Free Energy 0.138164 Eh
Sum of electronic and zero-point Energies -1906.694942 Eh
Sum of electronic and thermal Energies -1906.676049 Eh
Sum of electronic and thermal Enthalpies -1906.675105 Eh
Sum of electronic and thermal Free Energies -1906.746052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6440 -2.4625 -1.9628 3.2142

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9680 -120.6536 -115.6268 -15.8544 -10.5575 -6.2697

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