GENERAL INFO

Title: 000285427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8ClO3P
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: -1297.74905831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -1.9897 0.0009 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7404 -82.2882 -85.2141 7.1160 -0.0090 0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1297.74906316 Eh
Zero-point correction 0.137468 Eh
Thermal correction to Energy 0.150186 Eh
Thermal correction to Enthalpy 0.151130 Eh
Thermal correction to Gibbs Free Energy 0.096781 Eh
Sum of electronic and zero-point Energies -1297.611595 Eh
Sum of electronic and thermal Energies -1297.598878 Eh
Sum of electronic and thermal Enthalpies -1297.597933 Eh
Sum of electronic and thermal Free Energies -1297.652282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3134 1.9797 0.0013 2.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2089 -82.8398 -85.2140 7.0791 0.0097 -0.0118

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