GENERAL INFO

Title: 000065424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 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: -893.624063901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6078 0.6038 -1.0421 2.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4389 -128.4954 -127.4157 2.1790 -9.1650 2.8962

JOB |

Energies

Energy Value Units
SCF Done: -893.624011099 Eh
Zero-point correction 0.486841 Eh
Thermal correction to Energy 0.513301 Eh
Thermal correction to Enthalpy 0.514246 Eh
Thermal correction to Gibbs Free Energy 0.424553 Eh
Sum of electronic and zero-point Energies -893.137171 Eh
Sum of electronic and thermal Energies -893.110710 Eh
Sum of electronic and thermal Enthalpies -893.109766 Eh
Sum of electronic and thermal Free Energies -893.199458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6056 -0.6470 1.0195 2.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3007 -128.6084 -127.0513 -2.7988 8.5331 3.0834

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