GENERAL INFO

Title: 000229798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141342
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: -815.184788269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1212 -0.4720 1.5284 1.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0576 -117.6466 -121.6234 -1.2568 6.3411 2.7493

JOB |

Energies

Energy Value Units
SCF Done: -815.184721029 Eh
Zero-point correction 0.439237 Eh
Thermal correction to Energy 0.460080 Eh
Thermal correction to Enthalpy 0.461025 Eh
Thermal correction to Gibbs Free Energy 0.385971 Eh
Sum of electronic and zero-point Energies -814.745484 Eh
Sum of electronic and thermal Energies -814.724641 Eh
Sum of electronic and thermal Enthalpies -814.723696 Eh
Sum of electronic and thermal Free Energies -814.798750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1019 0.8949 -1.3420 1.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8152 -119.3170 -120.2292 2.9036 -5.6743 3.3675

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