GENERAL INFO

Title: 000138387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 3
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: -573.938259643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6714 3.0230 -0.0005 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6952 -64.8483 -72.4225 -1.0248 0.0017 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -573.938264901 Eh
Zero-point correction 0.170337 Eh
Thermal correction to Energy 0.182340 Eh
Thermal correction to Enthalpy 0.183284 Eh
Thermal correction to Gibbs Free Energy 0.132508 Eh
Sum of electronic and zero-point Energies -573.767928 Eh
Sum of electronic and thermal Energies -573.755925 Eh
Sum of electronic and thermal Enthalpies -573.754981 Eh
Sum of electronic and thermal Free Energies -573.805757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6343 3.0554 0.0005 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7672 -65.0302 -72.4225 1.1589 0.0015 -0.0022

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