GENERAL INFO

Title: 000100162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 5
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: -764.650333953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5214 -5.2615 -3.5936 6.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8030 -93.6636 -92.9960 -0.7063 18.8946 -1.5826

JOB |

Energies

Energy Value Units
SCF Done: -764.650365029 Eh
Zero-point correction 0.226398 Eh
Thermal correction to Energy 0.242992 Eh
Thermal correction to Enthalpy 0.243936 Eh
Thermal correction to Gibbs Free Energy 0.181058 Eh
Sum of electronic and zero-point Energies -764.423967 Eh
Sum of electronic and thermal Energies -764.407373 Eh
Sum of electronic and thermal Enthalpies -764.406429 Eh
Sum of electronic and thermal Free Energies -764.469307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5295 4.1113 4.8666 6.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2838 -93.6585 -94.0709 5.6650 -18.2795 -2.5593

Report data Creative Commons License
This HTML file Creative Commons License