GENERAL INFO

Title: 000105247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 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: -1312.57221761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8358 1.1788 -2.1611 2.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8115 -127.4181 -147.2739 -3.3285 16.5747 3.4510

JOB |

Energies

Energy Value Units
SCF Done: -1312.57223712 Eh
Zero-point correction 0.429837 Eh
Thermal correction to Energy 0.454921 Eh
Thermal correction to Enthalpy 0.455865 Eh
Thermal correction to Gibbs Free Energy 0.369407 Eh
Sum of electronic and zero-point Energies -1312.142401 Eh
Sum of electronic and thermal Energies -1312.117316 Eh
Sum of electronic and thermal Enthalpies -1312.116372 Eh
Sum of electronic and thermal Free Energies -1312.202830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6433 0.2352 -2.5075 2.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8921 -128.8619 -141.1885 6.7647 -16.5220 5.4291

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