GENERAL INFO

Title: 000189032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 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: -890.278796360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8115 1.1429 1.5119 2.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3390 -126.5887 -121.9094 -3.5701 -2.3083 -4.5847

JOB |

Energies

Energy Value Units
SCF Done: -890.278781136 Eh
Zero-point correction 0.435895 Eh
Thermal correction to Energy 0.461296 Eh
Thermal correction to Enthalpy 0.462241 Eh
Thermal correction to Gibbs Free Energy 0.373851 Eh
Sum of electronic and zero-point Energies -889.842886 Eh
Sum of electronic and thermal Energies -889.817485 Eh
Sum of electronic and thermal Enthalpies -889.816541 Eh
Sum of electronic and thermal Free Energies -889.904930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7787 1.2376 1.4754 2.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5330 -126.7172 -121.7925 -2.7066 -2.4842 -4.5173

Report data Creative Commons License
This HTML file Creative Commons License