GENERAL INFO

Title: 000106855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -724.197275706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4598 -2.0830 -0.5092 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1438 -83.0825 -84.4678 10.3763 5.5180 2.3501

JOB |

Energies

Energy Value Units
SCF Done: -724.197306051 Eh
Zero-point correction 0.179106 Eh
Thermal correction to Energy 0.192676 Eh
Thermal correction to Enthalpy 0.193620 Eh
Thermal correction to Gibbs Free Energy 0.138033 Eh
Sum of electronic and zero-point Energies -724.018200 Eh
Sum of electronic and thermal Energies -724.004630 Eh
Sum of electronic and thermal Enthalpies -724.003686 Eh
Sum of electronic and thermal Free Energies -724.059273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5574 -2.0134 -0.2334 3.2633

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9854 -83.4657 -85.2138 10.1840 3.8245 1.5245

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