GENERAL INFO

Title: 000169766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102699
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: -813.949214711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7889 -2.1631 -1.4821 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9803 -110.9369 -124.8417 6.0574 -9.6210 -0.8223

JOB |

Energies

Energy Value Units
SCF Done: -813.949149271 Eh
Zero-point correction 0.410550 Eh
Thermal correction to Energy 0.433161 Eh
Thermal correction to Enthalpy 0.434106 Eh
Thermal correction to Gibbs Free Energy 0.359903 Eh
Sum of electronic and zero-point Energies -813.538599 Eh
Sum of electronic and thermal Energies -813.515988 Eh
Sum of electronic and thermal Enthalpies -813.515044 Eh
Sum of electronic and thermal Free Energies -813.589246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7190 -2.1246 -1.5706 2.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1366 -110.8071 -123.7728 6.2946 -10.5745 -0.8673

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