GENERAL INFO

Title: 000057185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -700.968833177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4848 0.5541 1.4121 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8905 -104.3018 -102.6416 0.5400 8.0872 0.2398

JOB |

Energies

Energy Value Units
SCF Done: -700.968718199 Eh
Zero-point correction 0.415880 Eh
Thermal correction to Energy 0.438094 Eh
Thermal correction to Enthalpy 0.439038 Eh
Thermal correction to Gibbs Free Energy 0.359482 Eh
Sum of electronic and zero-point Energies -700.552839 Eh
Sum of electronic and thermal Energies -700.530625 Eh
Sum of electronic and thermal Enthalpies -700.529680 Eh
Sum of electronic and thermal Free Energies -700.609236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4909 0.6738 1.3526 2.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8488 -104.2679 -102.7576 1.1803 7.9165 0.3436

Report data Creative Commons License
This HTML file Creative Commons License