GENERAL INFO

Title: 000107083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -882.391453488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9994 0.6293 0.7856 2.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8007 -115.5251 -104.6368 -5.8042 -13.2858 7.9293

JOB |

Energies

Energy Value Units
SCF Done: -882.391397783 Eh
Zero-point correction 0.312752 Eh
Thermal correction to Energy 0.332419 Eh
Thermal correction to Enthalpy 0.333363 Eh
Thermal correction to Gibbs Free Energy 0.262410 Eh
Sum of electronic and zero-point Energies -882.078645 Eh
Sum of electronic and thermal Energies -882.058979 Eh
Sum of electronic and thermal Enthalpies -882.058035 Eh
Sum of electronic and thermal Free Energies -882.128988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0516 -0.3845 -0.8080 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0949 -118.1155 -103.2793 2.9254 14.2700 4.9129

Report data Creative Commons License
This HTML file Creative Commons License