GENERAL INFO

Title: 000143831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 1 O 1 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: -1033.26154519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6756 3.7314 3.0600 4.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1805 -62.5530 -62.0540 -0.1744 0.2340 1.6655

JOB |

Energies

Energy Value Units
SCF Done: -1033.26152769 Eh
Zero-point correction 0.112798 Eh
Thermal correction to Energy 0.122513 Eh
Thermal correction to Enthalpy 0.123458 Eh
Thermal correction to Gibbs Free Energy 0.077351 Eh
Sum of electronic and zero-point Energies -1033.148730 Eh
Sum of electronic and thermal Energies -1033.139014 Eh
Sum of electronic and thermal Enthalpies -1033.138070 Eh
Sum of electronic and thermal Free Energies -1033.184176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8754 -2.3658 -4.1691 4.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3415 -61.8499 -61.0381 1.8826 -1.2642 2.2031

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