GENERAL INFO

Title: 000141641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -1005.52560137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1936 0.2766 -1.5491 1.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7718 -98.0602 -96.0551 6.3037 -2.8051 -4.2748

JOB |

Energies

Energy Value Units
SCF Done: -1005.52560776 Eh
Zero-point correction 0.328910 Eh
Thermal correction to Energy 0.345574 Eh
Thermal correction to Enthalpy 0.346518 Eh
Thermal correction to Gibbs Free Energy 0.282238 Eh
Sum of electronic and zero-point Energies -1005.196698 Eh
Sum of electronic and thermal Energies -1005.180034 Eh
Sum of electronic and thermal Enthalpies -1005.179090 Eh
Sum of electronic and thermal Free Energies -1005.243369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2123 -0.1756 1.5495 1.9752

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2674 -100.6347 -93.4607 -5.3494 -4.3786 2.5382

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