GENERAL INFO

Title: 000036574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.796079260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 2.9427 -0.1326 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9841 -80.2026 -73.8794 8.0148 -2.6706 0.8120

JOB |

Energies

Energy Value Units
SCF Done: -542.796075594 Eh
Zero-point correction 0.284416 Eh
Thermal correction to Energy 0.298380 Eh
Thermal correction to Enthalpy 0.299324 Eh
Thermal correction to Gibbs Free Energy 0.245112 Eh
Sum of electronic and zero-point Energies -542.511659 Eh
Sum of electronic and thermal Energies -542.497696 Eh
Sum of electronic and thermal Enthalpies -542.496752 Eh
Sum of electronic and thermal Free Energies -542.550964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 -2.9419 0.1454 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8898 -80.3510 -73.8242 -7.8990 2.6954 0.6718

Report data Creative Commons License
This HTML file Creative Commons License