GENERAL INFO

Title: 000089802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57796
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: -573.907922170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0539 0.8678 0.1543 3.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3533 -59.6898 -72.4645 11.6880 -0.0175 -0.5134

JOB |

Energies

Energy Value Units
SCF Done: -573.907915758 Eh
Zero-point correction 0.169767 Eh
Thermal correction to Energy 0.182120 Eh
Thermal correction to Enthalpy 0.183064 Eh
Thermal correction to Gibbs Free Energy 0.128965 Eh
Sum of electronic and zero-point Energies -573.738149 Eh
Sum of electronic and thermal Energies -573.725796 Eh
Sum of electronic and thermal Enthalpies -573.724852 Eh
Sum of electronic and thermal Free Energies -573.778951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0444 -0.9120 0.0492 3.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5797 -60.0707 -72.4463 11.7220 -0.0953 0.1887

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