GENERAL INFO

Title: 000074416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.646877174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -3.0611 -0.0093 3.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4760 -88.9439 -75.6204 0.0111 0.1111 -0.0211

JOB |

Energies

Energy Value Units
SCF Done: -652.646877878 Eh
Zero-point correction 0.240232 Eh
Thermal correction to Energy 0.256626 Eh
Thermal correction to Enthalpy 0.257570 Eh
Thermal correction to Gibbs Free Energy 0.191491 Eh
Sum of electronic and zero-point Energies -652.406646 Eh
Sum of electronic and thermal Energies -652.390252 Eh
Sum of electronic and thermal Enthalpies -652.389308 Eh
Sum of electronic and thermal Free Energies -652.455387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.0611 0.0048 3.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4757 -89.0118 -75.6208 -0.0015 0.0798 0.0341

Report data Creative Commons License
This HTML file Creative Commons License