GENERAL INFO

Title: 000079332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -573.899025102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6694 2.7945 -0.1740 3.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8954 -73.0345 -72.3676 -0.9976 -0.3800 0.2468

JOB |

Energies

Energy Value Units
SCF Done: -573.899024566 Eh
Zero-point correction 0.171124 Eh
Thermal correction to Energy 0.182902 Eh
Thermal correction to Enthalpy 0.183846 Eh
Thermal correction to Gibbs Free Energy 0.132837 Eh
Sum of electronic and zero-point Energies -573.727901 Eh
Sum of electronic and thermal Energies -573.716123 Eh
Sum of electronic and thermal Enthalpies -573.715178 Eh
Sum of electronic and thermal Free Energies -573.766188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6464 2.8134 0.0054 3.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8204 -73.0490 -72.3502 0.6855 -0.0330 0.0054

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