GENERAL INFO

Title: 000069411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -688.526588788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 -3.3453 -0.0007 3.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8754 -72.2264 -74.9815 0.0399 -17.2992 0.0309

JOB |

Energies

Energy Value Units
SCF Done: -688.526609420 Eh
Zero-point correction 0.215587 Eh
Thermal correction to Energy 0.231628 Eh
Thermal correction to Enthalpy 0.232572 Eh
Thermal correction to Gibbs Free Energy 0.166715 Eh
Sum of electronic and zero-point Energies -688.311022 Eh
Sum of electronic and thermal Energies -688.294982 Eh
Sum of electronic and thermal Enthalpies -688.294037 Eh
Sum of electronic and thermal Free Energies -688.359894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 3.3452 -0.0011 3.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8812 -72.1167 -76.9756 0.0415 17.8605 -0.0362

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