GENERAL INFO

Title: 000069950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49507
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: -497.779202623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0049 5.2277 5.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0356 -61.0409 -58.1769 -0.0056 -0.0066 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -497.779191412 Eh
Zero-point correction 0.154648 Eh
Thermal correction to Energy 0.166703 Eh
Thermal correction to Enthalpy 0.167647 Eh
Thermal correction to Gibbs Free Energy 0.115607 Eh
Sum of electronic and zero-point Energies -497.624543 Eh
Sum of electronic and thermal Energies -497.612488 Eh
Sum of electronic and thermal Enthalpies -497.611544 Eh
Sum of electronic and thermal Free Energies -497.663584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 0.0004 5.2278 5.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0336 -61.0441 -60.7747 0.0033 -0.0019 -0.0061

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