GENERAL INFO

Title: 000108560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 O 2
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: -815.046959929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 1.5427 -1.0045 2.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8358 -127.7571 -115.7470 -0.3418 -3.7974 3.0617

JOB |

Energies

Energy Value Units
SCF Done: -815.046896077 Eh
Zero-point correction 0.430327 Eh
Thermal correction to Energy 0.455263 Eh
Thermal correction to Enthalpy 0.456207 Eh
Thermal correction to Gibbs Free Energy 0.370348 Eh
Sum of electronic and zero-point Energies -814.616569 Eh
Sum of electronic and thermal Energies -814.591633 Eh
Sum of electronic and thermal Enthalpies -814.590689 Eh
Sum of electronic and thermal Free Energies -814.676548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8123 1.2957 -0.8345 2.3790

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0546 -127.0836 -115.1578 3.3837 -4.3052 1.0128

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