GENERAL INFO

Title: 000152802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -777.099879030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8999 -1.6766 1.2332 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9195 -108.7153 -117.5873 -6.1749 8.0963 1.3350

JOB |

Energies

Energy Value Units
SCF Done: -777.099881800 Eh
Zero-point correction 0.427217 Eh
Thermal correction to Energy 0.450576 Eh
Thermal correction to Enthalpy 0.451520 Eh
Thermal correction to Gibbs Free Energy 0.368190 Eh
Sum of electronic and zero-point Energies -776.672665 Eh
Sum of electronic and thermal Energies -776.649306 Eh
Sum of electronic and thermal Enthalpies -776.648362 Eh
Sum of electronic and thermal Free Energies -776.731692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8979 -1.6784 -1.2322 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1908 -108.7616 -117.5756 6.4741 8.2812 -1.3550

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