GENERAL INFO

Title: 000273180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170701
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: -1071.30435796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 1.2117 -3.4310 3.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4836 -56.6482 -65.2505 -0.6643 9.7871 1.2348

JOB |

Energies

Energy Value Units
SCF Done: -1071.30435382 Eh
Zero-point correction 0.119120 Eh
Thermal correction to Energy 0.128395 Eh
Thermal correction to Enthalpy 0.129340 Eh
Thermal correction to Gibbs Free Energy 0.084216 Eh
Sum of electronic and zero-point Energies -1071.185234 Eh
Sum of electronic and thermal Energies -1071.175958 Eh
Sum of electronic and thermal Enthalpies -1071.175014 Eh
Sum of electronic and thermal Free Energies -1071.220138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1379 1.1299 3.4779 3.8298

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8086 -56.4361 -65.4432 1.4156 10.3613 -1.0941

Report data Creative Commons License
This HTML file Creative Commons License