GENERAL INFO

Title: 000113938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 1 O 3
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: -1152.20851868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5824 1.7707 -1.7912 5.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3738 -104.1776 -100.5692 -0.9370 -1.7546 0.4432

JOB |

Energies

Energy Value Units
SCF Done: -1152.20853870 Eh
Zero-point correction 0.267992 Eh
Thermal correction to Energy 0.285546 Eh
Thermal correction to Enthalpy 0.286490 Eh
Thermal correction to Gibbs Free Energy 0.219637 Eh
Sum of electronic and zero-point Energies -1151.940547 Eh
Sum of electronic and thermal Energies -1151.922993 Eh
Sum of electronic and thermal Enthalpies -1151.922049 Eh
Sum of electronic and thermal Free Energies -1151.988902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5518 1.9765 1.6487 5.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4905 -103.5854 -100.2909 1.4208 -1.1296 0.0242

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