GENERAL INFO

Title: 000171360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108012
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: -661.469930805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8335 1.2357 1.0431 1.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2851 -95.6278 -103.5112 5.5046 5.8750 2.1938

JOB |

Energies

Energy Value Units
SCF Done: -661.469914118 Eh
Zero-point correction 0.377077 Eh
Thermal correction to Energy 0.394051 Eh
Thermal correction to Enthalpy 0.394995 Eh
Thermal correction to Gibbs Free Energy 0.335156 Eh
Sum of electronic and zero-point Energies -661.092838 Eh
Sum of electronic and thermal Energies -661.075863 Eh
Sum of electronic and thermal Enthalpies -661.074919 Eh
Sum of electronic and thermal Free Energies -661.134758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7681 -1.2537 1.0720 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7309 -96.3307 -103.4998 5.6961 -6.1188 -1.9863

Report data Creative Commons License
This HTML file Creative Commons License