GENERAL INFO

Title: 000272743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O5
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: -762.256533954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8050 -2.4620 0.9952 5.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1767 -83.5007 -96.0419 10.1841 -3.0898 -7.7460

JOB |

Energies

Energy Value Units
SCF Done: -762.256431902 Eh
Zero-point correction 0.185045 Eh
Thermal correction to Energy 0.197965 Eh
Thermal correction to Enthalpy 0.198909 Eh
Thermal correction to Gibbs Free Energy 0.144799 Eh
Sum of electronic and zero-point Energies -762.071387 Eh
Sum of electronic and thermal Energies -762.058467 Eh
Sum of electronic and thermal Enthalpies -762.057523 Eh
Sum of electronic and thermal Free Energies -762.111633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9183 -1.9291 1.4921 5.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1898 -93.0255 -85.5500 7.0665 -6.6784 -10.2159

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