GENERAL INFO

Title: 000097846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62386
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: -497.806035018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7603 3.3921 -1.8256 4.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7926 -65.4878 -61.5684 -3.1663 -4.2646 -8.3082

JOB |

Energies

Energy Value Units
SCF Done: -497.806016361 Eh
Zero-point correction 0.159161 Eh
Thermal correction to Energy 0.169464 Eh
Thermal correction to Enthalpy 0.170408 Eh
Thermal correction to Gibbs Free Energy 0.123005 Eh
Sum of electronic and zero-point Energies -497.646855 Eh
Sum of electronic and thermal Energies -497.636552 Eh
Sum of electronic and thermal Enthalpies -497.635608 Eh
Sum of electronic and thermal Free Energies -497.683012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3616 -2.0047 3.4737 4.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0694 -72.5949 -57.3681 5.4582 2.0947 -0.5330

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