GENERAL INFO

Title: 000096666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -727.742729116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4375 0.8832 -0.5618 1.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6316 -81.5958 -82.6582 3.0727 -2.8507 0.2415

JOB |

Energies

Energy Value Units
SCF Done: -727.742726251 Eh
Zero-point correction 0.245996 Eh
Thermal correction to Energy 0.261103 Eh
Thermal correction to Enthalpy 0.262047 Eh
Thermal correction to Gibbs Free Energy 0.204223 Eh
Sum of electronic and zero-point Energies -727.496730 Eh
Sum of electronic and thermal Energies -727.481624 Eh
Sum of electronic and thermal Enthalpies -727.480679 Eh
Sum of electronic and thermal Free Energies -727.538503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4789 -0.5954 -0.7862 1.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3915 -81.9459 -82.4066 2.4959 3.6007 -0.1546

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