GENERAL INFO

Title: 000264369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O5
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: -724.191464647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2446 -1.7333 -0.3991 2.8638

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0761 -83.2010 -82.9707 19.0450 4.5337 0.3007

JOB |

Energies

Energy Value Units
SCF Done: -724.191496143 Eh
Zero-point correction 0.178380 Eh
Thermal correction to Energy 0.192315 Eh
Thermal correction to Enthalpy 0.193259 Eh
Thermal correction to Gibbs Free Energy 0.137470 Eh
Sum of electronic and zero-point Energies -724.013116 Eh
Sum of electronic and thermal Energies -723.999181 Eh
Sum of electronic and thermal Enthalpies -723.998237 Eh
Sum of electronic and thermal Free Energies -724.054027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3141 1.6874 0.0400 2.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3593 -85.0536 -83.1221 18.1814 -0.0149 0.0342

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