GENERAL INFO

Title: 000141196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -534.617360676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6134 0.0047 -0.6601 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1875 -75.6824 -59.7917 0.0050 1.9255 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -534.617365239 Eh
Zero-point correction 0.144504 Eh
Thermal correction to Energy 0.153804 Eh
Thermal correction to Enthalpy 0.154748 Eh
Thermal correction to Gibbs Free Energy 0.109104 Eh
Sum of electronic and zero-point Energies -534.472861 Eh
Sum of electronic and thermal Energies -534.463562 Eh
Sum of electronic and thermal Enthalpies -534.462617 Eh
Sum of electronic and thermal Free Energies -534.508261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6343 -0.0012 -0.3998 6.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0019 -75.6823 -59.6508 0.0012 -1.5885 -0.0008

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