GENERAL INFO

Title: 000180096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1119.69817833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2192 -1.0899 -0.1186 1.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2527 -110.8150 -115.0480 0.8424 0.7971 0.1418

JOB |

Energies

Energy Value Units
SCF Done: -1119.69821552 Eh
Zero-point correction 0.341642 Eh
Thermal correction to Energy 0.361076 Eh
Thermal correction to Enthalpy 0.362020 Eh
Thermal correction to Gibbs Free Energy 0.295626 Eh
Sum of electronic and zero-point Energies -1119.356573 Eh
Sum of electronic and thermal Energies -1119.337140 Eh
Sum of electronic and thermal Enthalpies -1119.336196 Eh
Sum of electronic and thermal Free Energies -1119.402590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2960 -0.9971 -0.1230 1.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9826 -110.5568 -115.0508 0.9395 0.7999 0.1570

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