GENERAL INFO

Title: 000273181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8ClOP
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: -1071.30131331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6156 2.2329 3.6972 4.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3419 -57.1508 -65.2821 -0.7809 -9.1846 -2.2936

JOB |

Energies

Energy Value Units
SCF Done: -1071.30128675 Eh
Zero-point correction 0.119488 Eh
Thermal correction to Energy 0.128850 Eh
Thermal correction to Enthalpy 0.129794 Eh
Thermal correction to Gibbs Free Energy 0.084397 Eh
Sum of electronic and zero-point Energies -1071.181799 Eh
Sum of electronic and thermal Energies -1071.172437 Eh
Sum of electronic and thermal Enthalpies -1071.171493 Eh
Sum of electronic and thermal Free Energies -1071.216890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3570 2.0259 3.9142 4.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9779 -56.6679 -66.6031 -0.9836 -10.4261 -1.8502

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