GENERAL INFO

Title: 000117105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 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: -925.756721051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3254 2.5352 1.1764 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1274 -81.0814 -78.3290 6.2683 7.1928 -2.4529

JOB |

Energies

Energy Value Units
SCF Done: -925.756718557 Eh
Zero-point correction 0.246965 Eh
Thermal correction to Energy 0.262651 Eh
Thermal correction to Enthalpy 0.263596 Eh
Thermal correction to Gibbs Free Energy 0.199638 Eh
Sum of electronic and zero-point Energies -925.509754 Eh
Sum of electronic and thermal Energies -925.494067 Eh
Sum of electronic and thermal Enthalpies -925.493123 Eh
Sum of electronic and thermal Free Energies -925.557081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 2.5265 -1.1510 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8949 -81.0689 -78.2995 -8.2364 7.9935 2.4352

Report data Creative Commons License
This HTML file Creative Commons License