GENERAL INFO

Title: 000078828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -535.802421212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7393 -2.1917 1.6958 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3142 -58.6491 -68.2880 5.8866 -0.4464 3.6173

JOB |

Energies

Energy Value Units
SCF Done: -535.802443598 Eh
Zero-point correction 0.164439 Eh
Thermal correction to Energy 0.175680 Eh
Thermal correction to Enthalpy 0.176624 Eh
Thermal correction to Gibbs Free Energy 0.127741 Eh
Sum of electronic and zero-point Energies -535.638005 Eh
Sum of electronic and thermal Energies -535.626764 Eh
Sum of electronic and thermal Enthalpies -535.625819 Eh
Sum of electronic and thermal Free Energies -535.674703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2651 -2.4968 1.6940 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1544 -60.4161 -68.6006 3.2485 -0.6407 3.3776

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