GENERAL INFO

Title: 000232504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25ClO2
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: -1272.15050333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7979 -0.2967 1.4357 1.6691

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0083 -128.8114 -133.2794 -5.3211 -9.0167 3.2076

JOB |

Energies

Energy Value Units
SCF Done: -1272.15049633 Eh
Zero-point correction 0.381165 Eh
Thermal correction to Energy 0.403925 Eh
Thermal correction to Enthalpy 0.404869 Eh
Thermal correction to Gibbs Free Energy 0.324367 Eh
Sum of electronic and zero-point Energies -1271.769331 Eh
Sum of electronic and thermal Energies -1271.746572 Eh
Sum of electronic and thermal Enthalpies -1271.745627 Eh
Sum of electronic and thermal Free Energies -1271.826129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7939 0.2508 -1.4465 1.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6459 -128.6845 -133.9064 5.4038 8.9959 2.9579

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