GENERAL INFO

Title: 000222412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129928
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: -1272.16099772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2745 -1.1833 1.5747 2.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1184 -127.6602 -127.0923 0.7205 -2.0384 -5.7029

JOB |

Energies

Energy Value Units
SCF Done: -1272.16099459 Eh
Zero-point correction 0.381437 Eh
Thermal correction to Energy 0.404099 Eh
Thermal correction to Enthalpy 0.405043 Eh
Thermal correction to Gibbs Free Energy 0.324503 Eh
Sum of electronic and zero-point Energies -1271.779558 Eh
Sum of electronic and thermal Energies -1271.756895 Eh
Sum of electronic and thermal Enthalpies -1271.755951 Eh
Sum of electronic and thermal Free Energies -1271.836491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2960 1.2058 -1.5390 2.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0930 -126.2670 -128.2089 -0.1657 2.0571 -6.0515

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