GENERAL INFO

Title: 000086500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -1258.65714149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 0.0157 -4.2121 4.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7753 -65.4528 -77.4536 -4.5191 -4.2626 -2.1295

JOB |

Energies

Energy Value Units
SCF Done: -1258.65709632 Eh
Zero-point correction 0.123244 Eh
Thermal correction to Energy 0.137024 Eh
Thermal correction to Enthalpy 0.137968 Eh
Thermal correction to Gibbs Free Energy 0.080082 Eh
Sum of electronic and zero-point Energies -1258.533853 Eh
Sum of electronic and thermal Energies -1258.520072 Eh
Sum of electronic and thermal Enthalpies -1258.519128 Eh
Sum of electronic and thermal Free Energies -1258.577015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9828 -0.1740 -4.1180 4.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3549 -63.9883 -77.8730 -0.9126 -6.1182 -0.3888

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