GENERAL INFO

Title: 000111401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -813.949282533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -2.3712 -0.8716 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0708 -124.9443 -118.1199 7.2663 8.0187 -4.5103

JOB |

Energies

Energy Value Units
SCF Done: -813.949287274 Eh
Zero-point correction 0.414267 Eh
Thermal correction to Energy 0.434306 Eh
Thermal correction to Enthalpy 0.435251 Eh
Thermal correction to Gibbs Free Energy 0.364752 Eh
Sum of electronic and zero-point Energies -813.535020 Eh
Sum of electronic and thermal Energies -813.514981 Eh
Sum of electronic and thermal Enthalpies -813.514037 Eh
Sum of electronic and thermal Free Energies -813.584535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0553 2.3774 -0.8797 2.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8165 -125.1699 -118.3019 7.1723 -7.9486 4.6898

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