GENERAL INFO

Title: 000081956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -962.924099961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3825 -0.3123 -0.0341 4.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2405 -85.7231 -79.1392 -1.4961 0.1988 -0.1337

JOB |

Energies

Energy Value Units
SCF Done: -962.924105980 Eh
Zero-point correction 0.246174 Eh
Thermal correction to Energy 0.261530 Eh
Thermal correction to Enthalpy 0.262474 Eh
Thermal correction to Gibbs Free Energy 0.200550 Eh
Sum of electronic and zero-point Energies -962.677932 Eh
Sum of electronic and thermal Energies -962.662576 Eh
Sum of electronic and thermal Enthalpies -962.661632 Eh
Sum of electronic and thermal Free Energies -962.723556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3910 0.1605 0.0007 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8693 -85.8221 -79.1347 2.8003 0.0034 0.0015

Report data Creative Commons License
This HTML file Creative Commons License