GENERAL INFO

Title: 000069651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.903078033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0008 0.0034 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4109 -94.8904 -81.9349 -0.5071 -0.0018 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -691.903072790 Eh
Zero-point correction 0.265257 Eh
Thermal correction to Energy 0.281838 Eh
Thermal correction to Enthalpy 0.282782 Eh
Thermal correction to Gibbs Free Energy 0.222449 Eh
Sum of electronic and zero-point Energies -691.637816 Eh
Sum of electronic and thermal Energies -691.621235 Eh
Sum of electronic and thermal Enthalpies -691.620291 Eh
Sum of electronic and thermal Free Energies -691.680624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0008 -0.0034 0.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4057 -94.8954 -81.9351 -0.2853 0.0025 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License