GENERAL INFO

Title: 000249726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153118
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: -724.190471200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7849 0.7688 -2.4517 2.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0396 -65.6598 -87.4251 -0.7812 -9.0366 -0.4375

JOB |

Energies

Energy Value Units
SCF Done: -724.190460769 Eh
Zero-point correction 0.178236 Eh
Thermal correction to Energy 0.191978 Eh
Thermal correction to Enthalpy 0.192922 Eh
Thermal correction to Gibbs Free Energy 0.136510 Eh
Sum of electronic and zero-point Energies -724.012225 Eh
Sum of electronic and thermal Energies -723.998483 Eh
Sum of electronic and thermal Enthalpies -723.997539 Eh
Sum of electronic and thermal Free Energies -724.053950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 -0.6534 2.5197 2.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7145 -65.7257 -87.8379 0.0433 8.7582 -1.0891

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