GENERAL INFO

Title: 000241099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30O2
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: -815.129513334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8976 1.2408 1.3786 2.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9129 -112.4805 -119.0662 4.3026 -1.0107 2.2231

JOB |

Energies

Energy Value Units
SCF Done: -815.129631691 Eh
Zero-point correction 0.437158 Eh
Thermal correction to Energy 0.458486 Eh
Thermal correction to Enthalpy 0.459431 Eh
Thermal correction to Gibbs Free Energy 0.385248 Eh
Sum of electronic and zero-point Energies -814.692474 Eh
Sum of electronic and thermal Energies -814.671145 Eh
Sum of electronic and thermal Enthalpies -814.670201 Eh
Sum of electronic and thermal Free Energies -814.744383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8217 1.3468 1.3815 2.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7847 -112.0599 -119.0677 3.6095 -1.2971 2.1463

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