GENERAL INFO

Title: 000027118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1080.68426136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1615 0.1229 -2.0235 2.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5809 -109.1366 -99.0838 -7.8453 12.1434 -1.0414

JOB |

Energies

Energy Value Units
SCF Done: -1080.68420863 Eh
Zero-point correction 0.329623 Eh
Thermal correction to Energy 0.348338 Eh
Thermal correction to Enthalpy 0.349282 Eh
Thermal correction to Gibbs Free Energy 0.278069 Eh
Sum of electronic and zero-point Energies -1080.354586 Eh
Sum of electronic and thermal Energies -1080.335870 Eh
Sum of electronic and thermal Enthalpies -1080.334926 Eh
Sum of electronic and thermal Free Energies -1080.406139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 0.4319 1.9771 2.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2623 -107.9204 -99.1867 9.7592 9.9504 3.2200

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