GENERAL INFO

Title: 000230521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140737
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: -815.123250917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3332 -1.3811 0.3899 2.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4148 -116.4724 -122.3477 1.5155 0.1264 0.1655

JOB |

Energies

Energy Value Units
SCF Done: -815.123263404 Eh
Zero-point correction 0.437080 Eh
Thermal correction to Energy 0.458165 Eh
Thermal correction to Enthalpy 0.459109 Eh
Thermal correction to Gibbs Free Energy 0.387162 Eh
Sum of electronic and zero-point Energies -814.686184 Eh
Sum of electronic and thermal Energies -814.665098 Eh
Sum of electronic and thermal Enthalpies -814.664154 Eh
Sum of electronic and thermal Free Energies -814.736102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3226 -1.3863 0.4331 2.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9120 -116.5015 -122.3593 1.6726 0.0750 0.0715

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