GENERAL INFO

Title: 000099520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -805.079260774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -1.0139 -2.9648 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1819 -80.9337 -98.7306 4.5547 -1.7801 -2.9040

JOB |

Energies

Energy Value Units
SCF Done: -805.079262190 Eh
Zero-point correction 0.276386 Eh
Thermal correction to Energy 0.295996 Eh
Thermal correction to Enthalpy 0.296940 Eh
Thermal correction to Gibbs Free Energy 0.226206 Eh
Sum of electronic and zero-point Energies -804.802876 Eh
Sum of electronic and thermal Energies -804.783266 Eh
Sum of electronic and thermal Enthalpies -804.782322 Eh
Sum of electronic and thermal Free Energies -804.853056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5370 -1.2941 2.8070 3.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7401 -87.9854 -99.0698 -4.4237 -4.4031 2.9032

Report data Creative Commons License
This HTML file Creative Commons License