GENERAL INFO

Title: 000298615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O4
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: -649.041554495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6036 2.0729 -0.0006 3.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4880 -81.0654 -74.6750 -18.1851 0.0016 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -649.041553530 Eh
Zero-point correction 0.172973 Eh
Thermal correction to Energy 0.185788 Eh
Thermal correction to Enthalpy 0.186733 Eh
Thermal correction to Gibbs Free Energy 0.132288 Eh
Sum of electronic and zero-point Energies -648.868580 Eh
Sum of electronic and thermal Energies -648.855765 Eh
Sum of electronic and thermal Enthalpies -648.854821 Eh
Sum of electronic and thermal Free Energies -648.909266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5147 2.1801 0.0006 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4861 -82.5285 -74.6750 17.9985 0.0009 0.0002

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