GENERAL INFO

Title: 000085051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 Cl 1 O 2
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: -1234.08784363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8265 1.0238 -0.7916 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2960 -129.5146 -124.2732 -6.0362 5.3745 3.7400

JOB |

Energies

Energy Value Units
SCF Done: -1234.08769867 Eh
Zero-point correction 0.374300 Eh
Thermal correction to Energy 0.395187 Eh
Thermal correction to Enthalpy 0.396131 Eh
Thermal correction to Gibbs Free Energy 0.321350 Eh
Sum of electronic and zero-point Energies -1233.713399 Eh
Sum of electronic and thermal Energies -1233.692512 Eh
Sum of electronic and thermal Enthalpies -1233.691567 Eh
Sum of electronic and thermal Free Energies -1233.766349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7914 -1.2094 -0.5839 2.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6299 -131.4014 -123.0821 -7.0201 -4.0404 -2.7221

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