GENERAL INFO

Title: 000193317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -571.937180472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0876 2.6350 0.8080 4.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8422 -64.7141 -61.0912 4.4563 2.1181 1.3336

JOB |

Energies

Energy Value Units
SCF Done: -571.937210278 Eh
Zero-point correction 0.155092 Eh
Thermal correction to Energy 0.166324 Eh
Thermal correction to Enthalpy 0.167269 Eh
Thermal correction to Gibbs Free Energy 0.118764 Eh
Sum of electronic and zero-point Energies -571.782118 Eh
Sum of electronic and thermal Energies -571.770886 Eh
Sum of electronic and thermal Enthalpies -571.769942 Eh
Sum of electronic and thermal Free Energies -571.818446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0411 -2.4165 -1.4284 4.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9206 -65.3361 -60.5235 -3.8186 -3.0803 0.6193

Report data Creative Commons License
This HTML file Creative Commons License