GENERAL INFO

Title: 000221471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O2
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: -812.778371351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 0.1027 -1.7528 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7116 -117.8849 -116.6118 4.5493 11.6110 1.3413

JOB |

Energies

Energy Value Units
SCF Done: -812.778312868 Eh
Zero-point correction 0.389209 Eh
Thermal correction to Energy 0.410501 Eh
Thermal correction to Enthalpy 0.411446 Eh
Thermal correction to Gibbs Free Energy 0.334148 Eh
Sum of electronic and zero-point Energies -812.389103 Eh
Sum of electronic and thermal Energies -812.367811 Eh
Sum of electronic and thermal Enthalpies -812.366867 Eh
Sum of electronic and thermal Free Energies -812.444164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7986 0.6818 -1.5990 1.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4555 -118.5235 -115.3098 0.0820 12.8388 0.2783

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