GENERAL INFO

Title: 000085807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54058
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: -700.675948934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6386 -1.5301 -0.8691 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1914 -109.9936 -104.6764 3.6227 0.9432 1.5857

JOB |

Energies

Energy Value Units
SCF Done: -700.675966834 Eh
Zero-point correction 0.396628 Eh
Thermal correction to Energy 0.418633 Eh
Thermal correction to Enthalpy 0.419577 Eh
Thermal correction to Gibbs Free Energy 0.341503 Eh
Sum of electronic and zero-point Energies -700.279339 Eh
Sum of electronic and thermal Energies -700.257334 Eh
Sum of electronic and thermal Enthalpies -700.256389 Eh
Sum of electronic and thermal Free Energies -700.334463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5090 -1.6410 0.7434 1.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9051 -108.9997 -105.0128 -4.5731 0.6201 -2.1313

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