GENERAL INFO

Title: 000261631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169021
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: -573.943711942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3496 -2.3864 0.2257 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2277 -72.3601 -72.8673 5.7046 -1.4932 -0.0938

JOB |

Energies

Energy Value Units
SCF Done: -573.943712206 Eh
Zero-point correction 0.171760 Eh
Thermal correction to Energy 0.182006 Eh
Thermal correction to Enthalpy 0.182951 Eh
Thermal correction to Gibbs Free Energy 0.136017 Eh
Sum of electronic and zero-point Energies -573.771952 Eh
Sum of electronic and thermal Energies -573.761706 Eh
Sum of electronic and thermal Enthalpies -573.760762 Eh
Sum of electronic and thermal Free Energies -573.807695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3544 -2.3944 -0.0234 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3302 -72.2640 -72.8381 5.8603 -1.2228 -0.1986

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