GENERAL INFO

Title: 000109175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 1
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: -700.689485264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3377 -2.2581 -1.6578 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9874 -115.8216 -108.7067 7.8408 5.1576 -5.5208

JOB |

Energies

Energy Value Units
SCF Done: -700.689608705 Eh
Zero-point correction 0.397461 Eh
Thermal correction to Energy 0.419817 Eh
Thermal correction to Enthalpy 0.420761 Eh
Thermal correction to Gibbs Free Energy 0.345020 Eh
Sum of electronic and zero-point Energies -700.292148 Eh
Sum of electronic and thermal Energies -700.269792 Eh
Sum of electronic and thermal Enthalpies -700.268847 Eh
Sum of electronic and thermal Free Energies -700.344589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4452 2.8767 -1.0795 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2443 -121.9323 -106.3475 2.2151 -1.3755 3.6639

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