GENERAL INFO

Title: 000215370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10O3
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: -573.882248174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0165 1.3091 1.3120 6.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9417 -67.4275 -67.9272 -2.1143 -1.3104 1.4986

JOB |

Energies

Energy Value Units
SCF Done: -573.882246118 Eh
Zero-point correction 0.173435 Eh
Thermal correction to Energy 0.182775 Eh
Thermal correction to Enthalpy 0.183720 Eh
Thermal correction to Gibbs Free Energy 0.139289 Eh
Sum of electronic and zero-point Energies -573.708811 Eh
Sum of electronic and thermal Energies -573.699471 Eh
Sum of electronic and thermal Enthalpies -573.698526 Eh
Sum of electronic and thermal Free Energies -573.742957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0866 1.1950 -1.0758 6.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9460 -67.1600 -68.0730 1.7242 -0.7109 -1.5082

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