GENERAL INFO

Title: 000162002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -774.710672287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2539 0.7163 -1.0917 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7480 -108.8566 -112.6207 -1.7359 6.9321 1.1827

JOB |

Energies

Energy Value Units
SCF Done: -774.710704082 Eh
Zero-point correction 0.387994 Eh
Thermal correction to Energy 0.405799 Eh
Thermal correction to Enthalpy 0.406743 Eh
Thermal correction to Gibbs Free Energy 0.345119 Eh
Sum of electronic and zero-point Energies -774.322710 Eh
Sum of electronic and thermal Energies -774.304905 Eh
Sum of electronic and thermal Enthalpies -774.303961 Eh
Sum of electronic and thermal Free Energies -774.365585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2562 -0.6477 -1.1290 2.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6334 -108.7500 -112.8251 -1.3782 -7.0541 -0.9807

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