GENERAL INFO

Title: 000025320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -543.920619085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0013 -0.0002 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2079 -76.6555 -77.5501 2.7750 -0.5068 0.3723

JOB |

Energies

Energy Value Units
SCF Done: -543.920635346 Eh
Zero-point correction 0.301680 Eh
Thermal correction to Energy 0.318333 Eh
Thermal correction to Enthalpy 0.319277 Eh
Thermal correction to Gibbs Free Energy 0.258555 Eh
Sum of electronic and zero-point Energies -543.618956 Eh
Sum of electronic and thermal Energies -543.602303 Eh
Sum of electronic and thermal Enthalpies -543.601359 Eh
Sum of electronic and thermal Free Energies -543.662081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0013 0.0001 0.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1654 -76.7144 -77.5334 -2.7487 -0.2789 -0.4529

Report data Creative Commons License
This HTML file Creative Commons License