GENERAL INFO

Title: 000010887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 O 1
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: -742.402824902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.9061 -0.0493 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9522 -122.1546 -113.3910 -0.0035 0.0079 -0.1445

JOB |

Energies

Energy Value Units
SCF Done: -742.402826316 Eh
Zero-point correction 0.473288 Eh
Thermal correction to Energy 0.497863 Eh
Thermal correction to Enthalpy 0.498807 Eh
Thermal correction to Gibbs Free Energy 0.414483 Eh
Sum of electronic and zero-point Energies -741.929539 Eh
Sum of electronic and thermal Energies -741.904963 Eh
Sum of electronic and thermal Enthalpies -741.904019 Eh
Sum of electronic and thermal Free Energies -741.988344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.9065 0.0100 2.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9522 -122.1118 -113.3887 0.0003 0.0094 0.0154

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