GENERAL INFO

Title: 000110833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Cl 1 O 2 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: -1069.20535229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1267 0.9633 -0.4543 4.2619

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8627 -59.4549 -55.6493 -0.5658 -5.7568 0.6041

JOB |

Energies

Energy Value Units
SCF Done: -1069.20540464 Eh
Zero-point correction 0.092030 Eh
Thermal correction to Energy 0.100082 Eh
Thermal correction to Enthalpy 0.101027 Eh
Thermal correction to Gibbs Free Energy 0.058657 Eh
Sum of electronic and zero-point Energies -1069.113375 Eh
Sum of electronic and thermal Energies -1069.105322 Eh
Sum of electronic and thermal Enthalpies -1069.104378 Eh
Sum of electronic and thermal Free Energies -1069.146748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2221 0.4728 -0.3336 4.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8957 -58.5247 -55.1323 -1.7571 -5.3238 2.0274

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