GENERAL INFO

Title: 000170865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1118.51867515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8928 1.5089 1.4793 6.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8731 -110.0858 -110.5016 -5.5792 -6.2220 -3.9407

JOB |

Energies

Energy Value Units
SCF Done: -1118.51860744 Eh
Zero-point correction 0.321031 Eh
Thermal correction to Energy 0.339352 Eh
Thermal correction to Enthalpy 0.340296 Eh
Thermal correction to Gibbs Free Energy 0.270397 Eh
Sum of electronic and zero-point Energies -1118.197576 Eh
Sum of electronic and thermal Energies -1118.179256 Eh
Sum of electronic and thermal Enthalpies -1118.178312 Eh
Sum of electronic and thermal Free Energies -1118.248210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9295 -1.1854 -1.6203 6.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6242 -108.8121 -111.1759 2.6699 6.6511 -3.4046

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