GENERAL INFO

Title: 000297300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O5
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: -765.863592947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7617 -1.0706 2.1083 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4346 -82.1065 -94.9787 -3.9719 -1.4496 -0.9481

JOB |

Energies

Energy Value Units
SCF Done: -765.863622759 Eh
Zero-point correction 0.252434 Eh
Thermal correction to Energy 0.268197 Eh
Thermal correction to Enthalpy 0.269141 Eh
Thermal correction to Gibbs Free Energy 0.209820 Eh
Sum of electronic and zero-point Energies -765.611189 Eh
Sum of electronic and thermal Energies -765.595426 Eh
Sum of electronic and thermal Enthalpies -765.594482 Eh
Sum of electronic and thermal Free Energies -765.653803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9011 -1.2053 -1.9045 2.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1949 -81.9274 -95.2492 3.7281 -1.2912 0.2491

Report data Creative Commons License
This HTML file Creative Commons License