GENERAL INFO

Title: 000178326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.621945742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3057 3.2117 2.2294 3.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6276 -98.1835 -107.6014 5.1046 2.4729 -5.0607

JOB |

Energies

Energy Value Units
SCF Done: -736.621951219 Eh
Zero-point correction 0.380018 Eh
Thermal correction to Energy 0.398120 Eh
Thermal correction to Enthalpy 0.399064 Eh
Thermal correction to Gibbs Free Energy 0.337249 Eh
Sum of electronic and zero-point Energies -736.241934 Eh
Sum of electronic and thermal Energies -736.223831 Eh
Sum of electronic and thermal Enthalpies -736.222887 Eh
Sum of electronic and thermal Free Energies -736.284702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2457 3.1734 -2.2903 3.9213

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3502 -98.4658 -107.7294 -5.3705 2.3652 4.8872

Report data Creative Commons License
This HTML file Creative Commons License