GENERAL INFO

Title: 000237228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O3
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: -572.707291356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 1.8780 -0.2733 2.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3465 -81.8831 -70.5463 -13.5302 3.1447 1.4057

JOB |

Energies

Energy Value Units
SCF Done: -572.707300249 Eh
Zero-point correction 0.147569 Eh
Thermal correction to Energy 0.158809 Eh
Thermal correction to Enthalpy 0.159753 Eh
Thermal correction to Gibbs Free Energy 0.109339 Eh
Sum of electronic and zero-point Energies -572.559731 Eh
Sum of electronic and thermal Energies -572.548491 Eh
Sum of electronic and thermal Enthalpies -572.547547 Eh
Sum of electronic and thermal Free Energies -572.597961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7979 -1.4895 0.0182 2.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2256 -73.6457 -70.4450 18.6473 0.0336 -0.0111

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