GENERAL INFO

Title: 000092493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 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: -1198.42951961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4480 -0.3264 -0.0488 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6876 -125.5840 -117.4978 0.3147 -0.6838 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -1198.42952170 Eh
Zero-point correction 0.413664 Eh
Thermal correction to Energy 0.437335 Eh
Thermal correction to Enthalpy 0.438280 Eh
Thermal correction to Gibbs Free Energy 0.355110 Eh
Sum of electronic and zero-point Energies -1198.015858 Eh
Sum of electronic and thermal Energies -1197.992186 Eh
Sum of electronic and thermal Enthalpies -1197.991242 Eh
Sum of electronic and thermal Free Energies -1198.074411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4535 0.2455 0.0115 4.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0992 -125.5731 -117.4899 -1.8103 0.0841 0.0307

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