GENERAL INFO

Title: 000181125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106352
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: -542.792549624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 0.4330 1.7201 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2846 -70.3310 -80.5070 3.4025 5.1813 0.2686

JOB |

Energies

Energy Value Units
SCF Done: -542.792537014 Eh
Zero-point correction 0.280929 Eh
Thermal correction to Energy 0.296580 Eh
Thermal correction to Enthalpy 0.297524 Eh
Thermal correction to Gibbs Free Energy 0.239243 Eh
Sum of electronic and zero-point Energies -542.511609 Eh
Sum of electronic and thermal Energies -542.495957 Eh
Sum of electronic and thermal Enthalpies -542.495013 Eh
Sum of electronic and thermal Free Energies -542.553294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 -0.6555 1.6843 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9536 -71.2858 -81.0178 4.2837 -4.3548 1.5987

Report data Creative Commons License
This HTML file Creative Commons License