GENERAL INFO

Title: 000151508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99361
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: -774.656837434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0772 0.1056 1.1710 1.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5127 -102.5670 -111.7453 -0.3155 -8.0431 -0.5314

JOB |

Energies

Energy Value Units
SCF Done: -774.656834743 Eh
Zero-point correction 0.380583 Eh
Thermal correction to Energy 0.402814 Eh
Thermal correction to Enthalpy 0.403758 Eh
Thermal correction to Gibbs Free Energy 0.324358 Eh
Sum of electronic and zero-point Energies -774.276251 Eh
Sum of electronic and thermal Energies -774.254021 Eh
Sum of electronic and thermal Enthalpies -774.253077 Eh
Sum of electronic and thermal Free Energies -774.332477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0721 -0.1291 1.1733 1.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4563 -102.6182 -111.8039 -0.8768 8.0534 0.8348

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