GENERAL INFO

Title: 000030581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 5
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: -725.364064892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6986 0.9245 -0.2660 2.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2618 -84.7693 -86.2868 -6.5353 -5.9574 6.9925

JOB |

Energies

Energy Value Units
SCF Done: -725.364078942 Eh
Zero-point correction 0.196719 Eh
Thermal correction to Energy 0.213021 Eh
Thermal correction to Enthalpy 0.213965 Eh
Thermal correction to Gibbs Free Energy 0.149452 Eh
Sum of electronic and zero-point Energies -725.167360 Eh
Sum of electronic and thermal Energies -725.151058 Eh
Sum of electronic and thermal Enthalpies -725.150114 Eh
Sum of electronic and thermal Free Energies -725.214627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7872 -0.6386 -0.1877 2.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3634 -92.2542 -81.0402 -3.2159 3.8929 -2.1367

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