GENERAL INFO

Title: 000029251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 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: -703.151500218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2842 -2.9965 -0.6505 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5074 -115.2170 -107.3393 -23.8035 -5.5471 -1.2639

JOB |

Energies

Energy Value Units
SCF Done: -703.151361011 Eh
Zero-point correction 0.444500 Eh
Thermal correction to Energy 0.467989 Eh
Thermal correction to Enthalpy 0.468933 Eh
Thermal correction to Gibbs Free Energy 0.385412 Eh
Sum of electronic and zero-point Energies -702.706861 Eh
Sum of electronic and thermal Energies -702.683372 Eh
Sum of electronic and thermal Enthalpies -702.682428 Eh
Sum of electronic and thermal Free Energies -702.765949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2758 -3.0496 0.3263 3.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4417 -115.6240 -107.1067 24.6136 -2.9660 0.1883

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