GENERAL INFO

Title: 000221252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16Cl2O
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: -1385.15439759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -2.4034 -0.0011 2.4034

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2896 -103.9212 -99.3266 0.0099 -21.3785 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1385.15437053 Eh
Zero-point correction 0.237457 Eh
Thermal correction to Energy 0.253881 Eh
Thermal correction to Enthalpy 0.254825 Eh
Thermal correction to Gibbs Free Energy 0.188084 Eh
Sum of electronic and zero-point Energies -1384.916913 Eh
Sum of electronic and thermal Energies -1384.900490 Eh
Sum of electronic and thermal Enthalpies -1384.899546 Eh
Sum of electronic and thermal Free Energies -1384.966286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.4037 0.0000 2.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1680 -100.1325 -89.4492 0.0007 17.8984 0.0003

Report data Creative Commons License
This HTML file Creative Commons License