GENERAL INFO

Title: 000274451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169876
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: -724.219965175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4182 3.0625 3.8302 4.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8822 -82.2046 -87.0642 -0.6019 7.7619 -4.4395

JOB |

Energies

Energy Value Units
SCF Done: -724.219933168 Eh
Zero-point correction 0.181300 Eh
Thermal correction to Energy 0.193664 Eh
Thermal correction to Enthalpy 0.194608 Eh
Thermal correction to Gibbs Free Energy 0.141131 Eh
Sum of electronic and zero-point Energies -724.038633 Eh
Sum of electronic and thermal Energies -724.026269 Eh
Sum of electronic and thermal Enthalpies -724.025325 Eh
Sum of electronic and thermal Free Energies -724.078803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1910 2.9816 3.7303 4.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5777 -82.5351 -86.3369 0.8763 8.9256 -2.9514

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