GENERAL INFO

Title: 000111000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -845.153975776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6950 0.1343 1.2809 2.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8197 -66.1881 -60.4616 2.4560 6.1130 -0.8164

JOB |

Energies

Energy Value Units
SCF Done: -845.153980960 Eh
Zero-point correction 0.164325 Eh
Thermal correction to Energy 0.173361 Eh
Thermal correction to Enthalpy 0.174305 Eh
Thermal correction to Gibbs Free Energy 0.129255 Eh
Sum of electronic and zero-point Energies -844.989656 Eh
Sum of electronic and thermal Energies -844.980620 Eh
Sum of electronic and thermal Enthalpies -844.979676 Eh
Sum of electronic and thermal Free Energies -845.024726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8124 0.2322 0.9777 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5538 -65.4193 -59.6352 4.1960 4.9777 1.6513

Report data Creative Commons License
This HTML file Creative Commons License