GENERAL INFO

Title: 000072607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45800
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: -661.493710527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6371 -1.2009 -0.9453 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4603 -99.2918 -102.6240 -5.5453 -3.0529 -0.9333

JOB |

Energies

Energy Value Units
SCF Done: -661.493682561 Eh
Zero-point correction 0.375725 Eh
Thermal correction to Energy 0.393608 Eh
Thermal correction to Enthalpy 0.394552 Eh
Thermal correction to Gibbs Free Energy 0.331289 Eh
Sum of electronic and zero-point Energies -661.117958 Eh
Sum of electronic and thermal Energies -661.100075 Eh
Sum of electronic and thermal Enthalpies -661.099130 Eh
Sum of electronic and thermal Free Energies -661.162393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6638 -1.1744 0.9600 1.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2985 -99.5383 -102.7225 5.2939 -3.0136 1.0186

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