GENERAL INFO

Title: 000103702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.615004264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9762 3.7559 -0.9233 5.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3231 -76.8452 -72.3124 12.4349 -3.4280 1.6783

JOB |

Energies

Energy Value Units
SCF Done: -541.614981857 Eh
Zero-point correction 0.261837 Eh
Thermal correction to Energy 0.275679 Eh
Thermal correction to Enthalpy 0.276623 Eh
Thermal correction to Gibbs Free Energy 0.220541 Eh
Sum of electronic and zero-point Energies -541.353145 Eh
Sum of electronic and thermal Energies -541.339303 Eh
Sum of electronic and thermal Enthalpies -541.338359 Eh
Sum of electronic and thermal Free Energies -541.394441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9565 2.9519 2.5299 5.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3477 -75.6571 -73.6954 10.6054 8.4731 -2.7668

Report data Creative Commons License
This HTML file Creative Commons License