GENERAL INFO

Title: 000244474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149203
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: -816.337008620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2784 0.5591 1.4589 1.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2854 -112.1582 -126.2516 -5.0259 6.3102 -1.7789

JOB |

Energies

Energy Value Units
SCF Done: -816.337026444 Eh
Zero-point correction 0.455008 Eh
Thermal correction to Energy 0.479839 Eh
Thermal correction to Enthalpy 0.480783 Eh
Thermal correction to Gibbs Free Energy 0.394938 Eh
Sum of electronic and zero-point Energies -815.882018 Eh
Sum of electronic and thermal Energies -815.857188 Eh
Sum of electronic and thermal Enthalpies -815.856243 Eh
Sum of electronic and thermal Free Energies -815.942088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3712 -0.6461 -1.4014 1.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0885 -112.0682 -126.5314 4.0709 -6.5052 -2.8662

Report data Creative Commons License
This HTML file Creative Commons License