GENERAL INFO

Title: 000267889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164826
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: -572.666770249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9152 -1.0730 0.7591 3.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5474 -66.2241 -69.7603 0.3826 -7.6579 0.3781

JOB |

Energies

Energy Value Units
SCF Done: -572.666766528 Eh
Zero-point correction 0.148763 Eh
Thermal correction to Energy 0.159260 Eh
Thermal correction to Enthalpy 0.160204 Eh
Thermal correction to Gibbs Free Energy 0.110492 Eh
Sum of electronic and zero-point Energies -572.518004 Eh
Sum of electronic and thermal Energies -572.507507 Eh
Sum of electronic and thermal Enthalpies -572.506562 Eh
Sum of electronic and thermal Free Energies -572.556274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -1.0619 -0.6055 3.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1850 -66.4493 -70.3047 -1.4837 -8.1224 -1.0165

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