GENERAL INFO

Title: 000220214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23ClO2
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: -1232.87552009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9639 0.0366 -0.1276 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1585 -124.0216 -118.2654 0.4492 5.0178 0.2843

JOB |

Energies

Energy Value Units
SCF Done: -1232.87554048 Eh
Zero-point correction 0.357045 Eh
Thermal correction to Energy 0.376813 Eh
Thermal correction to Enthalpy 0.377757 Eh
Thermal correction to Gibbs Free Energy 0.304559 Eh
Sum of electronic and zero-point Energies -1232.518496 Eh
Sum of electronic and thermal Energies -1232.498727 Eh
Sum of electronic and thermal Enthalpies -1232.497783 Eh
Sum of electronic and thermal Free Energies -1232.570981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9391 -0.3383 -0.0043 1.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0382 -117.5302 -124.0287 -2.5908 0.1306 0.1897

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