GENERAL INFO

Title: 000198395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119407
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: -616.718695608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0916 0.6007 -0.0083 4.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0121 -81.9541 -81.3354 -0.2015 0.0074 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -616.718703239 Eh
Zero-point correction 0.267086 Eh
Thermal correction to Energy 0.280132 Eh
Thermal correction to Enthalpy 0.281076 Eh
Thermal correction to Gibbs Free Energy 0.227875 Eh
Sum of electronic and zero-point Energies -616.451618 Eh
Sum of electronic and thermal Energies -616.438571 Eh
Sum of electronic and thermal Enthalpies -616.437627 Eh
Sum of electronic and thermal Free Energies -616.490828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0984 -0.5521 -0.0007 4.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8836 -82.0029 -81.3353 0.5263 -0.0015 0.0012

Report data Creative Commons License
This HTML file Creative Commons License