GENERAL INFO

Title: 000088855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -764.630806887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6630 1.2498 -0.3144 2.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2834 -90.5680 -86.6715 5.8277 9.8835 4.9878

JOB |

Energies

Energy Value Units
SCF Done: -764.630773764 Eh
Zero-point correction 0.225644 Eh
Thermal correction to Energy 0.242047 Eh
Thermal correction to Enthalpy 0.242991 Eh
Thermal correction to Gibbs Free Energy 0.178138 Eh
Sum of electronic and zero-point Energies -764.405130 Eh
Sum of electronic and thermal Energies -764.388727 Eh
Sum of electronic and thermal Enthalpies -764.387782 Eh
Sum of electronic and thermal Free Energies -764.452636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5331 -1.2373 0.7378 2.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5818 -87.5746 -90.3799 -8.6394 -7.5806 4.2855

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