GENERAL INFO

Title: 000299171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188278
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: -572.726606328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3526 -3.8251 0.2025 5.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0148 -74.6056 -66.0135 -3.3915 -0.5053 -0.0791

JOB |

Energies

Energy Value Units
SCF Done: -572.726601460 Eh
Zero-point correction 0.149540 Eh
Thermal correction to Energy 0.159090 Eh
Thermal correction to Enthalpy 0.160034 Eh
Thermal correction to Gibbs Free Energy 0.114657 Eh
Sum of electronic and zero-point Energies -572.577061 Eh
Sum of electronic and thermal Energies -572.567511 Eh
Sum of electronic and thermal Enthalpies -572.566567 Eh
Sum of electronic and thermal Free Energies -572.611945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5463 -4.5543 0.5473 5.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6921 -75.6321 -66.0410 -2.3289 -0.1102 0.5555

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