GENERAL INFO

Title: 000007438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.214450824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7840 1.0658 0.5830 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6308 -71.7860 -65.6994 -4.7085 -3.8520 -1.5677

JOB |

Energies

Energy Value Units
SCF Done: -465.214462400 Eh
Zero-point correction 0.234369 Eh
Thermal correction to Energy 0.246605 Eh
Thermal correction to Enthalpy 0.247549 Eh
Thermal correction to Gibbs Free Energy 0.196089 Eh
Sum of electronic and zero-point Energies -464.980093 Eh
Sum of electronic and thermal Energies -464.967858 Eh
Sum of electronic and thermal Enthalpies -464.966914 Eh
Sum of electronic and thermal Free Energies -465.018373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 1.1913 -0.0922 1.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9729 -71.6890 -65.4273 5.8523 -1.5173 -1.3458

Report data Creative Commons License
This HTML file Creative Commons License