GENERAL INFO

Title: 000103457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 2 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: -1307.91014605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3471 -1.1582 1.4154 3.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5678 -85.4917 -82.7285 1.8544 -2.1399 1.0568

JOB |

Energies

Energy Value Units
SCF Done: -1307.91013429 Eh
Zero-point correction 0.204705 Eh
Thermal correction to Energy 0.218817 Eh
Thermal correction to Enthalpy 0.219761 Eh
Thermal correction to Gibbs Free Energy 0.160532 Eh
Sum of electronic and zero-point Energies -1307.705429 Eh
Sum of electronic and thermal Energies -1307.691317 Eh
Sum of electronic and thermal Enthalpies -1307.690373 Eh
Sum of electronic and thermal Free Energies -1307.749602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2970 1.1306 -1.5492 3.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7294 -85.5170 -83.1567 -1.1777 1.9877 1.2103

Report data Creative Commons License
This HTML file Creative Commons License