GENERAL INFO

Title: 000232234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139355
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: -812.759939740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0243 0.8305 1.8034 1.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9448 -115.1112 -115.8189 -0.4488 0.0304 -1.6834

JOB |

Energies

Energy Value Units
SCF Done: -812.759936347 Eh
Zero-point correction 0.392171 Eh
Thermal correction to Energy 0.412294 Eh
Thermal correction to Enthalpy 0.413239 Eh
Thermal correction to Gibbs Free Energy 0.343710 Eh
Sum of electronic and zero-point Energies -812.367765 Eh
Sum of electronic and thermal Energies -812.347642 Eh
Sum of electronic and thermal Enthalpies -812.346698 Eh
Sum of electronic and thermal Free Energies -812.416227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 0.8671 -1.7851 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9785 -115.1566 -115.6252 0.6690 -0.3611 1.6438

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