GENERAL INFO

Title: 000248274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25ClO2
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: -1424.27189404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2479 0.2191 0.2593 0.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3896 -142.5886 -153.0570 12.5812 -7.8636 -2.4737

JOB |

Energies

Energy Value Units
SCF Done: -1424.27192870 Eh
Zero-point correction 0.407297 Eh
Thermal correction to Energy 0.430147 Eh
Thermal correction to Enthalpy 0.431091 Eh
Thermal correction to Gibbs Free Energy 0.355544 Eh
Sum of electronic and zero-point Energies -1423.864631 Eh
Sum of electronic and thermal Energies -1423.841782 Eh
Sum of electronic and thermal Enthalpies -1423.840838 Eh
Sum of electronic and thermal Free Energies -1423.916385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2667 0.2814 -0.1640 0.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7512 -144.4801 -151.0209 -9.8970 -10.8827 5.4944

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