GENERAL INFO

Title: 000074651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41973
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: -573.903522369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 2.2507 0.0140 2.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4025 -68.2962 -72.6292 7.4189 0.1567 0.2920

JOB |

Energies

Energy Value Units
SCF Done: -573.903579113 Eh
Zero-point correction 0.170663 Eh
Thermal correction to Energy 0.182331 Eh
Thermal correction to Enthalpy 0.183275 Eh
Thermal correction to Gibbs Free Energy 0.131498 Eh
Sum of electronic and zero-point Energies -573.732916 Eh
Sum of electronic and thermal Energies -573.721248 Eh
Sum of electronic and thermal Enthalpies -573.720304 Eh
Sum of electronic and thermal Free Energies -573.772082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 -2.2148 -0.0046 2.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4012 -69.2629 -72.6342 -6.2059 -0.0181 -0.0177

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