GENERAL INFO

Title: 000107248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 2
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: -812.703125319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 -0.0191 0.5717 1.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3677 -117.5659 -112.7914 -1.4713 9.3816 -1.5470

JOB |

Energies

Energy Value Units
SCF Done: -812.703127820 Eh
Zero-point correction 0.389782 Eh
Thermal correction to Energy 0.411294 Eh
Thermal correction to Enthalpy 0.412238 Eh
Thermal correction to Gibbs Free Energy 0.333863 Eh
Sum of electronic and zero-point Energies -812.313345 Eh
Sum of electronic and thermal Energies -812.291834 Eh
Sum of electronic and thermal Enthalpies -812.290890 Eh
Sum of electronic and thermal Free Energies -812.369264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6332 0.0429 0.5700 1.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8983 -117.5449 -112.8421 -1.8659 -9.4638 1.5088

Report data Creative Commons License
This HTML file Creative Commons License