GENERAL INFO

Title: 000108546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 Cl 1 O 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: -887.773282997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5024 -2.2573 -3.7585 4.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4703 -79.5879 -79.2845 1.7688 -2.0043 -1.7046

JOB |

Energies

Energy Value Units
SCF Done: -887.773193062 Eh
Zero-point correction 0.240566 Eh
Thermal correction to Energy 0.254870 Eh
Thermal correction to Enthalpy 0.255814 Eh
Thermal correction to Gibbs Free Energy 0.198303 Eh
Sum of electronic and zero-point Energies -887.532627 Eh
Sum of electronic and thermal Energies -887.518323 Eh
Sum of electronic and thermal Enthalpies -887.517379 Eh
Sum of electronic and thermal Free Energies -887.574890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6921 -2.3167 3.6913 4.4126

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5151 -76.6553 -80.8056 -2.3862 -1.1319 0.0375

Report data Creative Commons License
This HTML file Creative Commons License