GENERAL INFO

Title: 000136365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -726.593553690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2318 2.1503 3.7303 4.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0625 -78.3593 -86.6386 -3.0142 0.9959 -5.5175

JOB |

Energies

Energy Value Units
SCF Done: -726.593544105 Eh
Zero-point correction 0.220200 Eh
Thermal correction to Energy 0.237129 Eh
Thermal correction to Enthalpy 0.238073 Eh
Thermal correction to Gibbs Free Energy 0.172753 Eh
Sum of electronic and zero-point Energies -726.373344 Eh
Sum of electronic and thermal Energies -726.356415 Eh
Sum of electronic and thermal Enthalpies -726.355471 Eh
Sum of electronic and thermal Free Energies -726.420791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2116 -2.2947 -3.6504 4.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3562 -78.8768 -86.9505 2.4190 -0.9630 -5.4636

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