GENERAL INFO

Title: 000251147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20O3
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: -617.937489172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4828 -0.0105 0.4913 1.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4773 -77.6859 -84.1010 7.6558 -13.5381 0.1696

JOB |

Energies

Energy Value Units
SCF Done: -617.937497236 Eh
Zero-point correction 0.286959 Eh
Thermal correction to Energy 0.303214 Eh
Thermal correction to Enthalpy 0.304158 Eh
Thermal correction to Gibbs Free Energy 0.239013 Eh
Sum of electronic and zero-point Energies -617.650538 Eh
Sum of electronic and thermal Energies -617.634283 Eh
Sum of electronic and thermal Enthalpies -617.633339 Eh
Sum of electronic and thermal Free Energies -617.698485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4830 0.3965 -0.2890 1.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7552 -81.3424 -80.6243 6.0506 -14.6610 3.0575

Report data Creative Commons License
This HTML file Creative Commons License