GENERAL INFO

Title: 000172922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.535993100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1982 -0.9739 0.5657 1.6444

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8428 -105.3579 -106.4454 0.6611 0.5600 1.0841

JOB |

Energies

Energy Value Units
SCF Done: -699.535954963 Eh
Zero-point correction 0.383243 Eh
Thermal correction to Energy 0.400400 Eh
Thermal correction to Enthalpy 0.401344 Eh
Thermal correction to Gibbs Free Energy 0.339777 Eh
Sum of electronic and zero-point Energies -699.152712 Eh
Sum of electronic and thermal Energies -699.135555 Eh
Sum of electronic and thermal Enthalpies -699.134611 Eh
Sum of electronic and thermal Free Energies -699.196178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1918 -0.9997 -0.5342 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8953 -105.3643 -106.3507 -0.5747 0.6324 -1.1039

Report data Creative Commons License
This HTML file Creative Commons License