GENERAL INFO

Title: 000087789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56938
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: -703.151877751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2139 2.8966 -0.2060 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9138 -114.6902 -107.0414 -20.7558 1.4834 0.4977

JOB |

Energies

Energy Value Units
SCF Done: -703.151869117 Eh
Zero-point correction 0.445125 Eh
Thermal correction to Energy 0.467507 Eh
Thermal correction to Enthalpy 0.468451 Eh
Thermal correction to Gibbs Free Energy 0.389755 Eh
Sum of electronic and zero-point Energies -702.706744 Eh
Sum of electronic and thermal Energies -702.684362 Eh
Sum of electronic and thermal Enthalpies -702.683418 Eh
Sum of electronic and thermal Free Energies -702.762115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 -2.9027 0.0798 2.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9743 -114.7460 -107.0084 21.0905 -0.5749 0.0901

Report data Creative Commons License
This HTML file Creative Commons License