GENERAL INFO

Title: 000046346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 1 O 6 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: -1717.00755478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2914 1.3244 2.2337 6.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0730 -126.7460 -128.3194 -6.7562 -7.6425 -4.3069

JOB |

Energies

Energy Value Units
SCF Done: -1717.00751770 Eh
Zero-point correction 0.243284 Eh
Thermal correction to Energy 0.266210 Eh
Thermal correction to Enthalpy 0.267154 Eh
Thermal correction to Gibbs Free Energy 0.186344 Eh
Sum of electronic and zero-point Energies -1716.764234 Eh
Sum of electronic and thermal Energies -1716.741307 Eh
Sum of electronic and thermal Enthalpies -1716.740363 Eh
Sum of electronic and thermal Free Energies -1716.821174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4090 2.2577 -0.3945 6.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5173 -132.2310 -123.4128 -9.8403 2.2503 1.7046

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