GENERAL INFO

Title: 000050609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.927291679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0827 1.1614 0.2253 1.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1509 -123.1707 -124.6421 -17.1740 2.6968 -4.1639

JOB |

Energies

Energy Value Units
SCF Done: -887.927293710 Eh
Zero-point correction 0.394385 Eh
Thermal correction to Energy 0.417106 Eh
Thermal correction to Enthalpy 0.418051 Eh
Thermal correction to Gibbs Free Energy 0.337391 Eh
Sum of electronic and zero-point Energies -887.532908 Eh
Sum of electronic and thermal Energies -887.510187 Eh
Sum of electronic and thermal Enthalpies -887.509243 Eh
Sum of electronic and thermal Free Energies -887.589903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0806 1.1657 0.2029 1.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1879 -123.2394 -124.4761 -17.4414 2.9909 -4.2201

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