GENERAL INFO

Title: 000040997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34
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: -667.264162840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 0.0249 0.0529 0.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4998 -111.8995 -110.0581 -0.2977 -0.1563 -1.1778

JOB |

Energies

Energy Value Units
SCF Done: -667.264087737 Eh
Zero-point correction 0.473221 Eh
Thermal correction to Energy 0.494568 Eh
Thermal correction to Enthalpy 0.495513 Eh
Thermal correction to Gibbs Free Energy 0.419347 Eh
Sum of electronic and zero-point Energies -666.790867 Eh
Sum of electronic and thermal Energies -666.769519 Eh
Sum of electronic and thermal Enthalpies -666.768575 Eh
Sum of electronic and thermal Free Energies -666.844741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0378 0.0322 -0.0488 0.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4944 -112.1872 -109.7714 0.3141 -0.1027 0.8813

Report data Creative Commons License
This HTML file Creative Commons License