GENERAL INFO

Title: 000074959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 3
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: -616.757703738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6242 0.3566 -3.7436 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1870 -79.3085 -84.1829 -3.1563 1.1898 -0.6973

JOB |

Energies

Energy Value Units
SCF Done: -616.757667734 Eh
Zero-point correction 0.262893 Eh
Thermal correction to Energy 0.278522 Eh
Thermal correction to Enthalpy 0.279466 Eh
Thermal correction to Gibbs Free Energy 0.217277 Eh
Sum of electronic and zero-point Energies -616.494775 Eh
Sum of electronic and thermal Energies -616.479146 Eh
Sum of electronic and thermal Enthalpies -616.478201 Eh
Sum of electronic and thermal Free Energies -616.540391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7369 3.5564 -1.1576 3.8120

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0654 -83.4541 -80.2902 1.2624 -3.2205 1.3485

Report data Creative Commons License
This HTML file Creative Commons License