GENERAL INFO

Title: 000222013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21ClO2
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: -1193.62996791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 -1.0532 0.1378 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3158 -117.5994 -115.5631 3.4121 5.6675 -1.2667

JOB |

Energies

Energy Value Units
SCF Done: -1193.63003569 Eh
Zero-point correction 0.326912 Eh
Thermal correction to Energy 0.345690 Eh
Thermal correction to Enthalpy 0.346634 Eh
Thermal correction to Gibbs Free Energy 0.278139 Eh
Sum of electronic and zero-point Energies -1193.303124 Eh
Sum of electronic and thermal Energies -1193.284346 Eh
Sum of electronic and thermal Enthalpies -1193.283402 Eh
Sum of electronic and thermal Free Energies -1193.351896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 -0.9287 -0.0083 1.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4636 -117.4826 -115.4573 -1.6464 6.0918 1.9245

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