GENERAL INFO

Title: 000108446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.482865190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7509 1.2598 0.2701 1.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6463 -97.3570 -100.2191 -0.7277 -1.5234 -2.0574

JOB |

Energies

Energy Value Units
SCF Done: -661.482811027 Eh
Zero-point correction 0.373699 Eh
Thermal correction to Energy 0.391631 Eh
Thermal correction to Enthalpy 0.392575 Eh
Thermal correction to Gibbs Free Energy 0.331585 Eh
Sum of electronic and zero-point Energies -661.109112 Eh
Sum of electronic and thermal Energies -661.091180 Eh
Sum of electronic and thermal Enthalpies -661.090236 Eh
Sum of electronic and thermal Free Energies -661.151226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 -1.3003 0.1855 1.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6210 -97.7544 -99.9219 -1.0099 1.3703 2.2441

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