GENERAL INFO

Title: 000108540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85917
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: -540.409530643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2627 -0.1425 1.7589 1.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6620 -71.0658 -79.2156 0.8166 -1.9305 -0.2202

JOB |

Energies

Energy Value Units
SCF Done: -540.409563214 Eh
Zero-point correction 0.242767 Eh
Thermal correction to Energy 0.254537 Eh
Thermal correction to Enthalpy 0.255482 Eh
Thermal correction to Gibbs Free Energy 0.202689 Eh
Sum of electronic and zero-point Energies -540.166796 Eh
Sum of electronic and thermal Energies -540.155026 Eh
Sum of electronic and thermal Enthalpies -540.154082 Eh
Sum of electronic and thermal Free Energies -540.206874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3286 1.7402 -0.2153 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5468 -78.3335 -71.5623 -1.3818 -0.3594 1.9963

Report data Creative Commons License
This HTML file Creative Commons License