GENERAL INFO

Title: 000272831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170947
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: -816.310171095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0324 3.0511 -0.0457 3.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8613 -130.8468 -117.8525 0.1822 12.3354 0.0865

JOB |

Energies

Energy Value Units
SCF Done: -816.310110716 Eh
Zero-point correction 0.461735 Eh
Thermal correction to Energy 0.482827 Eh
Thermal correction to Enthalpy 0.483771 Eh
Thermal correction to Gibbs Free Energy 0.413771 Eh
Sum of electronic and zero-point Energies -815.848375 Eh
Sum of electronic and thermal Energies -815.827283 Eh
Sum of electronic and thermal Enthalpies -815.826339 Eh
Sum of electronic and thermal Free Energies -815.896340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 3.0511 0.0012 3.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6010 -130.6803 -119.1145 0.0003 13.1643 0.0038

Report data Creative Commons License
This HTML file Creative Commons License