GENERAL INFO

Title: 000238884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12ClO4P
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: -1451.35182084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 -1.2883 -3.0858 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2990 -97.6999 -103.0462 7.1582 7.2378 0.1381

JOB |

Energies

Energy Value Units
SCF Done: -1451.35186612 Eh
Zero-point correction 0.197945 Eh
Thermal correction to Energy 0.215409 Eh
Thermal correction to Enthalpy 0.216353 Eh
Thermal correction to Gibbs Free Energy 0.150721 Eh
Sum of electronic and zero-point Energies -1451.153921 Eh
Sum of electronic and thermal Energies -1451.136457 Eh
Sum of electronic and thermal Enthalpies -1451.135513 Eh
Sum of electronic and thermal Free Energies -1451.201145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -0.9028 -3.2167 3.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3971 -99.8035 -100.9855 0.8604 -10.0494 -2.8294

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