GENERAL INFO

Title: 000036919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 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: -1451.27823856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4727 2.4774 0.5455 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0443 -110.3492 -95.8888 8.5208 -3.6385 6.5186

JOB |

Energies

Energy Value Units
SCF Done: -1451.27822533 Eh
Zero-point correction 0.196991 Eh
Thermal correction to Energy 0.214232 Eh
Thermal correction to Enthalpy 0.215176 Eh
Thermal correction to Gibbs Free Energy 0.148776 Eh
Sum of electronic and zero-point Energies -1451.081235 Eh
Sum of electronic and thermal Energies -1451.063993 Eh
Sum of electronic and thermal Enthalpies -1451.063049 Eh
Sum of electronic and thermal Free Energies -1451.129449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5325 1.1740 2.2355 2.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4027 -106.4014 -97.5814 10.6073 4.3863 -8.1873

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