GENERAL INFO

Title: 000013188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 Cl 1 O 2
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: -884.440635258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5596 3.2597 -0.8511 3.4151

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0129 -73.9994 -67.4849 5.9895 -7.6041 -1.5866

JOB |

Energies

Energy Value Units
SCF Done: -884.440666373 Eh
Zero-point correction 0.191125 Eh
Thermal correction to Energy 0.203398 Eh
Thermal correction to Enthalpy 0.204342 Eh
Thermal correction to Gibbs Free Energy 0.149157 Eh
Sum of electronic and zero-point Energies -884.249541 Eh
Sum of electronic and thermal Energies -884.237268 Eh
Sum of electronic and thermal Enthalpies -884.236324 Eh
Sum of electronic and thermal Free Energies -884.291509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7406 -3.3114 0.3843 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2606 -72.1391 -67.7242 -5.3093 6.2863 -3.1155

Report data Creative Commons License
This HTML file Creative Commons License