GENERAL INFO

Title: 000078066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53413
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: -573.899317306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4266 -2.3188 2.2760 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7280 -73.3752 -65.0760 -0.9661 7.5997 -2.4478

JOB |

Energies

Energy Value Units
SCF Done: -573.899330752 Eh
Zero-point correction 0.171190 Eh
Thermal correction to Energy 0.182806 Eh
Thermal correction to Enthalpy 0.183750 Eh
Thermal correction to Gibbs Free Energy 0.132357 Eh
Sum of electronic and zero-point Energies -573.728141 Eh
Sum of electronic and thermal Energies -573.716525 Eh
Sum of electronic and thermal Enthalpies -573.715580 Eh
Sum of electronic and thermal Free Energies -573.766973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8281 -3.1321 0.4914 3.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3874 -67.3811 -73.4157 5.8922 3.3441 2.6485

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