GENERAL INFO

Title: 000228316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O2
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: -816.370407559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7114 -0.7805 -0.5253 1.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1346 -121.1736 -112.8182 4.6599 3.3722 0.0342

JOB |

Energies

Energy Value Units
SCF Done: -816.370538394 Eh
Zero-point correction 0.456474 Eh
Thermal correction to Energy 0.479233 Eh
Thermal correction to Enthalpy 0.480177 Eh
Thermal correction to Gibbs Free Energy 0.403840 Eh
Sum of electronic and zero-point Energies -815.914064 Eh
Sum of electronic and thermal Energies -815.891305 Eh
Sum of electronic and thermal Enthalpies -815.890361 Eh
Sum of electronic and thermal Free Energies -815.966699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5440 -1.1273 0.3979 1.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2371 -122.4862 -113.5545 -6.6126 3.1363 -1.3086

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