GENERAL INFO

Title: 000093752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64931
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: -703.151921720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0244 -2.8584 -0.0793 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4607 -115.6492 -107.0077 -8.0109 -0.2253 -0.2648

JOB |

Energies

Energy Value Units
SCF Done: -703.151931640 Eh
Zero-point correction 0.445362 Eh
Thermal correction to Energy 0.468570 Eh
Thermal correction to Enthalpy 0.469514 Eh
Thermal correction to Gibbs Free Energy 0.388510 Eh
Sum of electronic and zero-point Energies -702.706569 Eh
Sum of electronic and thermal Energies -702.683362 Eh
Sum of electronic and thermal Enthalpies -702.682417 Eh
Sum of electronic and thermal Free Energies -702.763422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0171 -2.8596 0.0040 2.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4210 -115.7322 -106.9996 8.1238 -0.0117 0.0043

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