GENERAL INFO

Title: 000108727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -1041.42592276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4146 -0.3230 -0.0466 4.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4609 -99.0089 -91.9253 -1.0475 0.4303 -0.0567

JOB |

Energies

Energy Value Units
SCF Done: -1041.42592575 Eh
Zero-point correction 0.302009 Eh
Thermal correction to Energy 0.320134 Eh
Thermal correction to Enthalpy 0.321079 Eh
Thermal correction to Gibbs Free Energy 0.252049 Eh
Sum of electronic and zero-point Energies -1041.123917 Eh
Sum of electronic and thermal Energies -1041.105791 Eh
Sum of electronic and thermal Enthalpies -1041.104847 Eh
Sum of electronic and thermal Free Energies -1041.173877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4222 0.2000 0.0093 4.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9796 -99.0523 -91.9201 2.5117 -0.0408 0.0229

Report data Creative Commons License
This HTML file Creative Commons License