GENERAL INFO

Title: 000066328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 3
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: -497.797294828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7763 2.3950 -0.6637 2.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0865 -62.1648 -63.6168 3.4049 2.9339 -3.3963

JOB |

Energies

Energy Value Units
SCF Done: -497.797285086 Eh
Zero-point correction 0.159959 Eh
Thermal correction to Energy 0.170286 Eh
Thermal correction to Enthalpy 0.171230 Eh
Thermal correction to Gibbs Free Energy 0.122874 Eh
Sum of electronic and zero-point Energies -497.637326 Eh
Sum of electronic and thermal Energies -497.626999 Eh
Sum of electronic and thermal Enthalpies -497.626055 Eh
Sum of electronic and thermal Free Energies -497.674411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0232 -1.8205 -1.5550 2.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3043 -66.4341 -60.8835 2.3941 -1.5239 2.3413

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