GENERAL INFO

Title: 000125297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -538.232078950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0864 -1.4816 1.9682 2.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9226 -68.2129 -69.2625 -2.8638 0.0570 2.1148

JOB |

Energies

Energy Value Units
SCF Done: -538.232138516 Eh
Zero-point correction 0.208528 Eh
Thermal correction to Energy 0.221444 Eh
Thermal correction to Enthalpy 0.222388 Eh
Thermal correction to Gibbs Free Energy 0.167720 Eh
Sum of electronic and zero-point Energies -538.023611 Eh
Sum of electronic and thermal Energies -538.010695 Eh
Sum of electronic and thermal Enthalpies -538.009750 Eh
Sum of electronic and thermal Free Energies -538.064419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0979 1.4617 -1.9770 2.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8159 -68.1236 -69.5593 0.7193 2.5959 2.0663

Report data Creative Commons License
This HTML file Creative Commons License