GENERAL INFO

Title: 000285925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178889
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: -573.906243906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3668 -5.3795 0.7256 6.3876

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6906 -67.0426 -72.2326 -5.2945 0.1734 -0.8283

JOB |

Energies

Energy Value Units
SCF Done: -573.906220015 Eh
Zero-point correction 0.170260 Eh
Thermal correction to Energy 0.181802 Eh
Thermal correction to Enthalpy 0.182746 Eh
Thermal correction to Gibbs Free Energy 0.132820 Eh
Sum of electronic and zero-point Energies -573.735960 Eh
Sum of electronic and thermal Energies -573.724418 Eh
Sum of electronic and thermal Enthalpies -573.723474 Eh
Sum of electronic and thermal Free Energies -573.773400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9925 2.2114 0.0014 6.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2265 -63.2713 -72.3804 0.6696 0.0003 -0.0010

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