GENERAL INFO

Title: 000039914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.391711143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2755 5.4877 -1.1876 5.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1214 -79.2817 -73.3579 12.2168 -2.4331 1.7343

JOB |

Energies

Energy Value Units
SCF Done: -540.391703371 Eh
Zero-point correction 0.239475 Eh
Thermal correction to Energy 0.252608 Eh
Thermal correction to Enthalpy 0.253553 Eh
Thermal correction to Gibbs Free Energy 0.198466 Eh
Sum of electronic and zero-point Energies -540.152228 Eh
Sum of electronic and thermal Energies -540.139095 Eh
Sum of electronic and thermal Enthalpies -540.138151 Eh
Sum of electronic and thermal Free Energies -540.193237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2337 -5.5393 0.9289 5.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0115 -79.8351 -73.1391 -13.1671 2.0156 1.2676

Report data Creative Commons License
This HTML file Creative Commons License